N-chloro-4-methyl-3-(trifluoromethyl)aniline

C8H7ClF3N — CID 162568160

IUPACN-chloro-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCl)cc1C(F)(F)F
InChIInChI=1S/C8H7ClF3N/c1-5-2-3-6(13-9)4-7(5)8(10,11)12/h2-4,13H,1H3
InChIKeyIJTJBUQLDZIFHQ-UHFFFAOYSA-N
MW209.60 g/mol
LogP3.58
Rot. Bonds1

About N-chloro-4-methyl-3-(trifluoromethyl)aniline

N-chloro-4-methyl-3-(trifluoromethyl)aniline (PubChem CID 162568160) has the molecular formula C8H7ClF3N and a molecular weight of 209.60 g/mol. Its IUPAC name is N-chloro-4-methyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-chloro-4-methyl-3-(trifluoromethyl)aniline
PubChem CID162568160
Molecular FormulaC8H7ClF3N
Molecular Weight209.60 g/mol
Exact Mass209.02
IUPAC NameN-chloro-4-methyl-3-(trifluoromethyl)aniline
SMILESCc1ccc(NCl)cc1C(F)(F)F
InChIInChI=1S/C8H7ClF3N/c1-5-2-3-6(13-9)4-7(5)8(10,11)12/h2-4,13H,1H3
InChIKeyIJTJBUQLDZIFHQ-UHFFFAOYSA-N
XLogP3.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutyl)-4-methyl-3-(trifluoromethyl)aniline
CID 63455402
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
N-[4-methyl-3-(trifluoromethyl)phenyl]cyclooctanamine
CID 63455762
N-[4-methyl-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 60705439
2-[4-methyl-3-(trifluoromethyl)anilino]propanenitrile
CID 60706592
2-methyl-1-[4-methyl-3-(trifluoromethyl)phenyl]guanidine
CID 62381123
5-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 24580783
6-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 63588805
6-chloro-4-N-methyl-2-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80791134
6-chloro-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 63729328
1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 87917003

Frequently Asked Questions

What is the IUPAC name of N-chloro-4-methyl-3-(trifluoromethyl)aniline?
The IUPAC name of N-chloro-4-methyl-3-(trifluoromethyl)aniline (CID 162568160) is N-chloro-4-methyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-chloro-4-methyl-3-(trifluoromethyl)aniline?
The canonical SMILES for N-chloro-4-methyl-3-(trifluoromethyl)aniline is Cc1ccc(NCl)cc1C(F)(F)F.
What is the InChIKey of N-chloro-4-methyl-3-(trifluoromethyl)aniline?
The InChIKey is IJTJBUQLDZIFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N/c1-5-2-3-6(13-9)4-7(5)8(10,11)12/h2-4,13H,1H3.
What are the key properties of N-chloro-4-methyl-3-(trifluoromethyl)aniline?
N-chloro-4-methyl-3-(trifluoromethyl)aniline has a molecular weight of 209.60 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-methyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 162568160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).