3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine

C9H9ClF4N2 — CID 150808123

IUPAC3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
SMILESNc1c(Cl)ccc(F)c1NCCC(F)(F)F
InChIInChI=1S/C9H9ClF4N2/c10-5-1-2-6(11)8(7(5)15)16-4-3-9(12,13)14/h1-2,16H,3-4,15H2
InChIKeyKHHQHZPCUURDSX-UHFFFAOYSA-N
MW256.63 g/mol
LogP3.43
Rot. Bonds3

About 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine

3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine (PubChem CID 150808123) has the molecular formula C9H9ClF4N2 and a molecular weight of 256.63 g/mol. Its IUPAC name is 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
PubChem CID150808123
Molecular FormulaC9H9ClF4N2
Molecular Weight256.63 g/mol
Exact Mass256.04
IUPAC Name3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine
SMILESNc1c(Cl)ccc(F)c1NCCC(F)(F)F
InChIInChI=1S/C9H9ClF4N2/c10-5-1-2-6(11)8(7(5)15)16-4-3-9(12,13)14/h1-2,16H,3-4,15H2
InChIKeyKHHQHZPCUURDSX-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.63
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrafluoro-N-(3,3,3-trifluoropropyl)aniline
CID 107644296
4-chloro-3-fluoro-N-(4,4,4-trifluorobutyl)aniline
CID 115513611
3-chloro-1-N-(5,5,5-trifluoropentyl)benzene-1,2-diamine
CID 104834782
4-fluoro-N-(3,3,3-trifluoropropyl)aniline
CID 57038239
3-chloro-4-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 64553780
(1S)-1-(2,3-dichloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171235224
3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline
CID 64555020
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)aniline
CID 113326312
2,4,6-tribromo-N-(3,3,3-trifluoropropyl)aniline
CID 64554200
5-chloro-N-(4,4,4-trifluorobutyl)-2,1,3-benzothiadiazol-4-amine
CID 113326361

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The IUPAC name of 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine (CID 150808123) is 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The canonical SMILES for 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine is Nc1c(Cl)ccc(F)c1NCCC(F)(F)F.
What is the InChIKey of 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
The InChIKey is KHHQHZPCUURDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF4N2/c10-5-1-2-6(11)8(7(5)15)16-4-3-9(12,13)14/h1-2,16H,3-4,15H2.
What are the key properties of 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine?
3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine has a molecular weight of 256.63 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine is sourced from PubChem (CID 150808123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).