1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine

C18H20ClFN2 — CID 155712168

IUPAC1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine
SMILESC=C(c1ccc(Nc2c(F)cccc2Cl)cc1N)C(C)CC
InChIInChI=1S/C18H20ClFN2/c1-4-11(2)12(3)14-9-8-13(10-17(14)21)22-18-15(19)6-5-7-16(18)20/h5-11,22H,3-4,21H2,1-2H3
InChIKeyZTVINMWSZYZGDL-UHFFFAOYSA-N
MW318.82 g/mol
LogP5.86
Rot. Bonds5

About 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine

1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine (PubChem CID 155712168) has the molecular formula C18H20ClFN2 and a molecular weight of 318.82 g/mol. Its IUPAC name is 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine
PubChem CID155712168
Molecular FormulaC18H20ClFN2
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Name1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine
SMILESC=C(c1ccc(Nc2c(F)cccc2Cl)cc1N)C(C)CC
InChIInChI=1S/C18H20ClFN2/c1-4-11(2)12(3)14-9-8-13(10-17(14)21)22-18-15(19)6-5-7-16(18)20/h5-11,22H,3-4,21H2,1-2H3
InChIKeyZTVINMWSZYZGDL-UHFFFAOYSA-N
XLogP5.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.82
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine 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

1-[2-amino-4-(2,6-difluoroanilino)phenyl]ethanone
CID 104528342
2-chloro-6-fluoro-N-phenylaniline
CID 18546408
N-(2-amino-6-fluorophenyl)-2-methylbutanamide
CID 81314159
ethyl 2-[4-(2-amino-6-chloroanilino)phenyl]propanoate
CID 91569501
N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
3-fluoro-2-N-(4-fluoro-3-methylphenyl)benzene-1,2-diamine
CID 115125585
3-amino-2-(3-chloro-4-fluoroanilino)benzamide
CID 112577949
3-amino-2-(3-chloro-4-fluoroanilino)benzoic acid
CID 112577948
(2S)-2-amino-N-(2-chloro-6-fluorophenyl)propanamide
CID 104877858
2-[2-(2-chloro-6-fluoroanilino)-4-methylphenyl]acetic acid
CID 57434772
1-(2-amino-4-fluorophenyl)-2-methylbutan-1-one
CID 66999008
6-bromo-2-N-(2-chloro-6-fluorophenyl)pyrimidine-2,4-diamine
CID 116797532

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine (CID 155712168) is 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine is C=C(c1ccc(Nc2c(F)cccc2Cl)cc1N)C(C)CC.
What is the InChIKey of 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine?
The InChIKey is ZTVINMWSZYZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2/c1-4-11(2)12(3)14-9-8-13(10-17(14)21)22-18-15(19)6-5-7-16(18)20/h5-11,22H,3-4,21H2,1-2H3.
What are the key properties of 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine?
1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine has a molecular weight of 318.82 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-chloro-6-fluorophenyl)-4-(3-methylpent-1-en-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 155712168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).