3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine

C12H10ClFN2 — CID 61469504

IUPAC3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C12H10ClFN2/c13-8-4-5-12(11(14)6-8)16-10-3-1-2-9(15)7-10/h1-7,16H,15H2
InChIKeySNHJBHVZWKTTGY-UHFFFAOYSA-N
MW236.68 g/mol
LogP3.80
Rot. Bonds2

About 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine

3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine (PubChem CID 61469504) has the molecular formula C12H10ClFN2 and a molecular weight of 236.68 g/mol. Its IUPAC name is 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine
PubChem CID61469504
Molecular FormulaC12H10ClFN2
Molecular Weight236.68 g/mol
Exact Mass236.05
IUPAC Name3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C12H10ClFN2/c13-8-4-5-12(11(14)6-8)16-10-3-1-2-9(15)7-10/h1-7,16H,15H2
InChIKeySNHJBHVZWKTTGY-UHFFFAOYSA-N
XLogP3.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 53.80
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

3-N-(2,3,4-trifluorophenyl)benzene-1,3-diamine
CID 43132793
1-N-(4-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067195
3-N-(2-chloro-4-fluoro-5-methylphenyl)benzene-1,3-diamine
CID 112734728
3-N-(2-chloro-5-fluorophenyl)benzene-1,3-diamine
CID 107526846
1-N-(4-chloro-2-fluorophenyl)-2,6-difluorobenzene-1,4-diamine
CID 54954908
1-N-(3,4-difluorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067140
6-N-(4-chloro-2-fluorophenyl)pyridine-2,6-diamine
CID 80653049
3-amino-N-(4-chloro-2-fluorophenyl)benzamide
CID 43708013
N-(3-chlorophenyl)-4-fluoronaphthalen-1-amine
CID 69169805
1-N-(2-chloro-4-pyridinyl)-2-fluorobenzene-1,4-diamine
CID 134408936
4-chloro-1-N-(3-methylphenyl)benzene-1,2-diamine
CID 29067463
2-[4-(3-chloroanilino)-3-fluorophenyl]acetic acid
CID 95483501

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine (CID 61469504) is 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine is Nc1cccc(Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine?
The InChIKey is SNHJBHVZWKTTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2/c13-8-4-5-12(11(14)6-8)16-10-3-1-2-9(15)7-10/h1-7,16H,15H2.
What are the key properties of 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine?
3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine has a molecular weight of 236.68 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2-fluorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 61469504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).