2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline

C17H18ClF2N — CID 83073633

IUPAC2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2c(F)cc(F)cc2Cl)c1
InChIInChI=1S/C17H18ClF2N/c1-11-4-3-5-13(8-11)7-6-12(2)21-17-15(18)9-14(19)10-16(17)20/h3-5,8-10,12,21H,6-7H2,1-2H3
InChIKeyIVIRPJWAWPTRDU-UHFFFAOYSA-N
MW309.79 g/mol
LogP5.36
Rot. Bonds5

About 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline

2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline (PubChem CID 83073633) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
PubChem CID83073633
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2c(F)cc(F)cc2Cl)c1
InChIInChI=1S/C17H18ClF2N/c1-11-4-3-5-13(8-11)7-6-12(2)21-17-15(18)9-14(19)10-16(17)20/h3-5,8-10,12,21H,6-7H2,1-2H3
InChIKeyIVIRPJWAWPTRDU-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.79
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2,6-dichloro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63425619
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 65467957
2-chloro-4,6-difluoro-N-[1-(3-fluorophenyl)propan-2-yl]aniline
CID 114830635
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63419545
2-chloro-4,6-difluoro-N-heptan-2-ylaniline
CID 83081813
4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 79769079
2-chloro-4-[4-(3-methylphenyl)butan-2-ylamino]phenol
CID 107678447
2-chloro-4,6-difluoro-N-nonan-2-ylaniline
CID 83081084
2-chloro-4,6-difluoro-N-(1-methoxypropan-2-yl)aniline
CID 83082122
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 63455010
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The IUPAC name of 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline (CID 83073633) is 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline.
What is the SMILES notation for 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The canonical SMILES for 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline is Cc1cccc(CCC(C)Nc2c(F)cc(F)cc2Cl)c1.
What is the InChIKey of 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The InChIKey is IVIRPJWAWPTRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-11-4-3-5-13(8-11)7-6-12(2)21-17-15(18)9-14(19)10-16(17)20/h3-5,8-10,12,21H,6-7H2,1-2H3.
What are the key properties of 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline has a molecular weight of 309.79 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline is sourced from PubChem (CID 83073633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).