4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline

C13H17ClF3N — CID 43105999

IUPAC4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
SMILESCCC(C)C(C)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-4-8(2)9(3)18-12-6-5-10(14)7-11(12)13(15,16)17/h5-9,18H,4H2,1-3H3
InChIKeyLFEMSFRDODEHSN-UHFFFAOYSA-N
MW279.73 g/mol
LogP5.21
Rot. Bonds4

About 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline

4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline (PubChem CID 43105999) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
PubChem CID43105999
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
SMILESCCC(C)C(C)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H17ClF3N/c1-4-8(2)9(3)18-12-6-5-10(14)7-11(12)13(15,16)17/h5-9,18H,4H2,1-3H3
InChIKeyLFEMSFRDODEHSN-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.73
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
CID 63686793
5-chloro-2-ethoxy-N-(3-methylpentan-2-yl)aniline
CID 63451120
4-butan-2-yl-N-[4-chloro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 22201407
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
CID 81094870
3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
2-methyl-N-(3-methylpentan-2-yl)-5-(trifluoromethyl)aniline
CID 66478753
4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382696
2-(aminomethyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]butanamide
CID 65225936
2-chloro-4-iodo-N-(3-methylpentan-2-yl)aniline
CID 43733550
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline (CID 43105999) is 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline is CCC(C)C(C)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline?
The InChIKey is LFEMSFRDODEHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-4-8(2)9(3)18-12-6-5-10(14)7-11(12)13(15,16)17/h5-9,18H,4H2,1-3H3.
What are the key properties of 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline?
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline has a molecular weight of 279.73 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 43105999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).