4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine

C42H55Cl4F3N4 — CID 165000115

IUPAC4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1cccc(Cl)c1Cl.CC(C)(C)c1ccnc(CC2CC2)c1Cl.CC(C)(C)c1ccnc(N)c1Cl.CC(C)(C)c1ccncc1C(F)(F)F
InChIInChI=1S/C13H18ClN.C10H12Cl2.C10H12F3N.C9H13ClN2/c1-13(2,3)10-6-7-15-11(12(10)14)8-9-4-5-9;1-10(2,3)7-5-4-6-8(11)9(7)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-9(2,3)6-4-5-12-8(11)7(6)10/h6-7,9H,4-5,8H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H2,11,12)
InChIKeyIDCWLMXTNXXNAU-UHFFFAOYSA-N
MW814.74 g/mol
LogP14.29
Rot. Bonds2

About 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine

4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine (PubChem CID 165000115) has the molecular formula C42H55Cl4F3N4 and a molecular weight of 814.74 g/mol. Its IUPAC name is 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine
PubChem CID165000115
Molecular FormulaC42H55Cl4F3N4
Molecular Weight814.74 g/mol
Exact Mass812.31
IUPAC Name4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine
SMILESCC(C)(C)c1cccc(Cl)c1Cl.CC(C)(C)c1ccnc(CC2CC2)c1Cl.CC(C)(C)c1ccnc(N)c1Cl.CC(C)(C)c1ccncc1C(F)(F)F
InChIInChI=1S/C13H18ClN.C10H12Cl2.C10H12F3N.C9H13ClN2/c1-13(2,3)10-6-7-15-11(12(10)14)8-9-4-5-9;1-10(2,3)7-5-4-6-8(11)9(7)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-9(2,3)6-4-5-12-8(11)7(6)10/h6-7,9H,4-5,8H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H2,11,12)
InChIKeyIDCWLMXTNXXNAU-UHFFFAOYSA-N
XLogP14.29
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.74
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

6-[2-[2-(3,5-Dichlorophenyl)-3-pyridinyl]-1-pyridin-3-ylethyl]pyridin-2-amine
CID 137633993
US10093646, Example 17
CID 118249266
US10093646, Example 19
CID 118249470
6-[1-(6-Amino-2-pyridinyl)-2-(4-chlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyridin-2-amine
CID 57795067
4-[2-(2-Aminopyrimidin-4-yl)-1-(2,3-dichlorophenyl)-2-(2-fluoro-3-pyridinyl)ethyl]pyrimidin-2-amine
CID 89610954
3-Chloro-5-(3-fluoropyridin-4-yl)-6-[5-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine
CID 122508217
6-[5-chloro-2-[2-(6-iminospiro[2.5]octan-2-yl)ethyl]-4-pyridinyl]-3-fluoro-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 144128391
6-[1-(3-Chloro-2-propan-2-yl-4-pyridinyl)propan-2-yl]-4-[2-[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]propyl]-5-(trifluoromethyl)pyridin-2-amine
CID 146614851
2-Chloro-4-(2-methylpropyl)pyridine;1-cyano-2-[[3-(2-methylpropyl)phenyl]methyl]guanidine;2-isocyano-4-(2-methylpropyl)pyridine;4-(2-methylpropyl)-2-(trifluoromethyl)pyridine
CID 158148481
4-Tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;4-tert-butyl-3-(trifluoromethyl)pyridine
CID 165077030
4-Tert-butyl-5-chloroisoquinoline;1-tert-butyl-2-cyclopropylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-4,5-dimethyl-3-propan-2-ylaniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
CID 165086105
4-Tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
CID 165092782

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
The IUPAC name of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine (CID 165000115) is 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
The canonical SMILES for 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine is CC(C)(C)c1cccc(Cl)c1Cl.CC(C)(C)c1ccnc(CC2CC2)c1Cl.CC(C)(C)c1ccnc(N)c1Cl.CC(C)(C)c1ccncc1C(F)(F)F.
What is the InChIKey of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
The InChIKey is IDCWLMXTNXXNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN.C10H12Cl2.C10H12F3N.C9H13ClN2/c1-13(2,3)10-6-7-15-11(12(10)14)8-9-4-5-9;1-10(2,3)7-5-4-6-8(11)9(7)12;1-9(2,3)7-4-5-14-6-8(7)10(11,12)13;1-9(2,3)6-4-5-12-8(11)7(6)10/h6-7,9H,4-5,8H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3,(H2,11,12).
What are the key properties of 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine?
4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine has a molecular weight of 814.74 g/mol, XLogP of 14.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-chloro-2-(cyclopropylmethyl)pyridine;4-tert-butyl-3-chloropyridin-2-amine;1-tert-butyl-2,3-dichlorobenzene;4-tert-butyl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 165000115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).