1-N-chloro-4-fluorobenzene-1,2-diamine

C6H6ClFN2 — CID 175119536

IUPAC1-N-chloro-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCl
InChIInChI=1S/C6H6ClFN2/c7-10-6-2-1-4(8)3-5(6)9/h1-3,10H,9H2
InChIKeyDMMCSLWRUPBTIL-UHFFFAOYSA-N
MW160.58 g/mol
LogP1.97
Rot. Bonds1

About 1-N-chloro-4-fluorobenzene-1,2-diamine

1-N-chloro-4-fluorobenzene-1,2-diamine (PubChem CID 175119536) has the molecular formula C6H6ClFN2 and a molecular weight of 160.58 g/mol. Its IUPAC name is 1-N-chloro-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-chloro-4-fluorobenzene-1,2-diamine
PubChem CID175119536
Molecular FormulaC6H6ClFN2
Molecular Weight160.58 g/mol
Exact Mass160.02
IUPAC Name1-N-chloro-4-fluorobenzene-1,2-diamine
SMILESNc1cc(F)ccc1NCl
InChIInChI=1S/C6H6ClFN2/c7-10-6-2-1-4(8)3-5(6)9/h1-3,10H,9H2
InChIKeyDMMCSLWRUPBTIL-UHFFFAOYSA-N
XLogP1.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.58
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-4-fluorophenyl)carbamic acid
CID 22318019
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337
N-(2-amino-4-fluorophenyl)-5-fluoro-2-hydroxybenzamide
CID 115298308
1-N-(cyclohexylmethyl)-4-fluorobenzene-1,2-diamine
CID 43371532
2-(2-amino-4-fluoroanilino)-5-fluorobenzonitrile
CID 82013407
3-(2-amino-4-fluoroanilino)-2,3-dimethylbutan-2-ol
CID 106183294
4-fluoro-1-N-(2,4,6-trimethylphenyl)benzene-1,2-diamine
CID 20780029
1-N-(3-chloro-4-methylphenyl)-4-fluorobenzene-1,2-diamine
CID 29066317
N-(2-amino-4-fluorophenyl)-3-chloro-2-fluorobenzamide
CID 81265128
2-(2-amino-4-fluoroanilino)-2-methylpropan-1-ol
CID 43498840
1-N-(2,5-dimethylphenyl)-4-fluorobenzene-1,2-diamine
CID 29067161
1-(2-amino-4-fluorophenyl)-3-(4-fluorophenyl)urea
CID 16777898

Frequently Asked Questions

What is the IUPAC name of 1-N-chloro-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-chloro-4-fluorobenzene-1,2-diamine (CID 175119536) is 1-N-chloro-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-chloro-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-chloro-4-fluorobenzene-1,2-diamine is Nc1cc(F)ccc1NCl.
What is the InChIKey of 1-N-chloro-4-fluorobenzene-1,2-diamine?
The InChIKey is DMMCSLWRUPBTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN2/c7-10-6-2-1-4(8)3-5(6)9/h1-3,10H,9H2.
What are the key properties of 1-N-chloro-4-fluorobenzene-1,2-diamine?
1-N-chloro-4-fluorobenzene-1,2-diamine has a molecular weight of 160.58 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-chloro-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 175119536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).