2-(3-chloro-4,5-difluorophenyl)aniline

C12H8ClF2N — CID 67076113

IUPAC2-(3-chloro-4,5-difluorophenyl)aniline
SMILESNc1ccccc1-c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C12H8ClF2N/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h1-6H,16H2
InChIKeyGGHKUMDZVILSMH-UHFFFAOYSA-N
MW239.65 g/mol
LogP3.87
Rot. Bonds1

About 2-(3-chloro-4,5-difluorophenyl)aniline

2-(3-chloro-4,5-difluorophenyl)aniline (PubChem CID 67076113) has the molecular formula C12H8ClF2N and a molecular weight of 239.65 g/mol. Its IUPAC name is 2-(3-chloro-4,5-difluorophenyl)aniline.

Molecular Properties

Compound Name2-(3-chloro-4,5-difluorophenyl)aniline
PubChem CID67076113
Molecular FormulaC12H8ClF2N
Molecular Weight239.65 g/mol
Exact Mass239.03
IUPAC Name2-(3-chloro-4,5-difluorophenyl)aniline
SMILESNc1ccccc1-c1cc(F)c(F)c(Cl)c1
InChIInChI=1S/C12H8ClF2N/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h1-6H,16H2
InChIKeyGGHKUMDZVILSMH-UHFFFAOYSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,3'-Dichloro-4,4'-Diaminodiphenylmethane
CID 7543
3,3'-Dichlorobenzidine
CID 7070
3,3'-Dichlorobenzidine dihydrochloride
CID 11933
4-Chloro-2-toluidine
CID 7251
p-Chloro-o-toluidine hydrochloride
CID 18487
Benzenamine, 4-chloro-2-(trifluoromethyl)-
CID 67961
3,4,5-Trifluoro-2'-aminobiphenyl
CID 44249263
2-Biphenylamine hydrochloride
CID 5284347
4-Amino-4'-chlorodiphenyl
CID 8675
2-Amino-4'-chlorobiphenyl
CID 262261
3',4'-Dichloro-5-fluorobiphenyl-2-amine
CID 11572419
3,5-Dichlorobenzidine
CID 124990

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4,5-difluorophenyl)aniline?
The IUPAC name of 2-(3-chloro-4,5-difluorophenyl)aniline (CID 67076113) is 2-(3-chloro-4,5-difluorophenyl)aniline.
What is the SMILES notation for 2-(3-chloro-4,5-difluorophenyl)aniline?
The canonical SMILES for 2-(3-chloro-4,5-difluorophenyl)aniline is Nc1ccccc1-c1cc(F)c(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4,5-difluorophenyl)aniline?
The InChIKey is GGHKUMDZVILSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF2N/c13-9-5-7(6-10(14)12(9)15)8-3-1-2-4-11(8)16/h1-6H,16H2.
What are the key properties of 2-(3-chloro-4,5-difluorophenyl)aniline?
2-(3-chloro-4,5-difluorophenyl)aniline has a molecular weight of 239.65 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4,5-difluorophenyl)aniline is sourced from PubChem (CID 67076113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).