3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine

C16H19FN2 — CID 115125725

IUPAC3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCC(C)c1ccc(CNc2c(N)cccc2F)cc1
InChIInChI=1S/C16H19FN2/c1-11(2)13-8-6-12(7-9-13)10-19-16-14(17)4-3-5-15(16)18/h3-9,11,19H,10,18H2,1-2H3
InChIKeyVNUWRVSAIJUDHA-UHFFFAOYSA-N
MW258.34 g/mol
LogP4.14
Rot. Bonds4

About 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine

3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (PubChem CID 115125725) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
PubChem CID115125725
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCC(C)c1ccc(CNc2c(N)cccc2F)cc1
InChIInChI=1S/C16H19FN2/c1-11(2)13-8-6-12(7-9-13)10-19-16-14(17)4-3-5-15(16)18/h3-9,11,19H,10,18H2,1-2H3
InChIKeyVNUWRVSAIJUDHA-UHFFFAOYSA-N
XLogP4.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-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

2,6-difluoro-3-methyl-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 82818771
3-fluoro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 115125763
2,6-dibromo-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107597110
3-fluoro-2-N-(4-methylpentyl)benzene-1,2-diamine
CID 115125827
4-chloro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 11254350
3-fluoro-2-N-[2-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 115125830
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
2-N-[2-(4-ethylphenyl)ethyl]-3-fluorobenzene-1,2-diamine
CID 115125831
N-[(4-bromophenyl)methyl]-2,6-difluoroaniline
CID 28879011
2-N-(3,3-difluoropropyl)-3-fluorobenzene-1,2-diamine
CID 131093444
2-N-[(2,5-difluorophenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 112740496
3-fluoro-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 115125723

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (CID 115125725) is 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is CC(C)c1ccc(CNc2c(N)cccc2F)cc1.
What is the InChIKey of 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is VNUWRVSAIJUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-11(2)13-8-6-12(7-9-13)10-19-16-14(17)4-3-5-15(16)18/h3-9,11,19H,10,18H2,1-2H3.
What are the key properties of 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 258.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115125725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).