cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine

C14H9F12NO4 — CID 139966040

IUPACcyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine
SMILESNC(c1c(OC(F)(F)F)c(OC(F)(F)F)cc(OC(F)(F)F)c1OC(F)(F)F)C1CC1
InChIInChI=1S/C14H9F12NO4/c15-11(16,17)28-5-3-6(29-12(18,19)20)10(31-14(24,25)26)7(8(27)4-1-2-4)9(5)30-13(21,22)23/h3-4,8H,1-2,27H2
InChIKeyPQBLNXRDZIRGPL-UHFFFAOYSA-N
MW483.21 g/mol
LogP5.69
Rot. Bonds6

About cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine

cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine (PubChem CID 139966040) has the molecular formula C14H9F12NO4 and a molecular weight of 483.21 g/mol. Its IUPAC name is cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Namecyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine
PubChem CID139966040
Molecular FormulaC14H9F12NO4
Molecular Weight483.21 g/mol
Exact Mass483.03
IUPAC Namecyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine
SMILESNC(c1c(OC(F)(F)F)c(OC(F)(F)F)cc(OC(F)(F)F)c1OC(F)(F)F)C1CC1
InChIInChI=1S/C14H9F12NO4/c15-11(16,17)28-5-3-6(29-12(18,19)20)10(31-14(24,25)26)7(8(27)4-1-2-4)9(5)30-13(21,22)23/h3-4,8H,1-2,27H2
InChIKeyPQBLNXRDZIRGPL-UHFFFAOYSA-N
XLogP5.69
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.21
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopropylmethanamine
CID 171227615
1-cyclopropyl-N-methyl-1-[2,3,4,5-tetrakis(trifluoromethoxy)phenyl]methanamine
CID 139966020
(S)-cyclopentyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171227912
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
CID 171227613
(R)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopentylmethanamine
CID 171208037
(R)-cyclopropyl-[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171210195
(S)-cyclobutyl-[2-methoxy-5-(trifluoromethoxy)phenyl]methanamine
CID 171228325
2-[(S)-amino(cyclobutyl)methyl]-6-(trifluoromethoxy)phenol
CID 171255529
4-[(R)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202408
4-[(S)-amino(cyclopropyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171221960
(R)-cyclopropyl-(2,6-dimethoxyphenyl)methanamine
CID 171201185
(1S,2R)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol
CID 171263546

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine (CID 139966040) is cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine is NC(c1c(OC(F)(F)F)c(OC(F)(F)F)cc(OC(F)(F)F)c1OC(F)(F)F)C1CC1.
What is the InChIKey of cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine?
The InChIKey is PQBLNXRDZIRGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F12NO4/c15-11(16,17)28-5-3-6(29-12(18,19)20)10(31-14(24,25)26)7(8(27)4-1-2-4)9(5)30-13(21,22)23/h3-4,8H,1-2,27H2.
What are the key properties of cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine?
cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine has a molecular weight of 483.21 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[2,3,5,6-tetrakis(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 139966040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).