3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline

C8H6ClF2N — CID 21392403

IUPAC3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline
SMILESNc1cccc(/C(F)=C(\F)Cl)c1
InChIInChI=1S/C8H6ClF2N/c9-8(11)7(10)5-2-1-3-6(12)4-5/h1-4H,12H2/b8-7+
InChIKeyHPJHTKRAUUDEPC-BQYQJAHWSA-N
MW189.59 g/mol
LogP3.07
Rot. Bonds1

About 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline

3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline (PubChem CID 21392403) has the molecular formula C8H6ClF2N and a molecular weight of 189.59 g/mol. Its IUPAC name is 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline.

Molecular Properties

Compound Name3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline
PubChem CID21392403
Molecular FormulaC8H6ClF2N
Molecular Weight189.59 g/mol
Exact Mass189.02
IUPAC Name3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline
SMILESNc1cccc(/C(F)=C(\F)Cl)c1
InChIInChI=1S/C8H6ClF2N/c9-8(11)7(10)5-2-1-3-6(12)4-5/h1-4H,12H2/b8-7+
InChIKeyHPJHTKRAUUDEPC-BQYQJAHWSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.59
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(3-aminophenyl)-1,2-diphenylethenyl]aniline
CID 101105697
(3-aminobenzoyl)azanium
CID 142343873
[amino-(3-aminophenyl)methylidene]azanium
CID 6931095
3-[1-(3-aminophenyl)-2,2-diphenylethenyl]aniline
CID 10428749
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
1-(3-aminophenyl)-2,2-dichloroethanone
CID 45081008
3-aminobenzoic acid;azane
CID 159954068
[3-(3-aminobenzoyl)phenyl]-(3-aminophenyl)methanone;hydrochloride
CID 19019928
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
benzene-1,3-diamine
CID 7935
(3-aminophenyl)-(3-chlorophenyl)methanone
CID 82115907
(3-aminophenyl)-phenylmethanone
CID 17817

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline?
The IUPAC name of 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline (CID 21392403) is 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline.
What is the SMILES notation for 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline?
The canonical SMILES for 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline is Nc1cccc(/C(F)=C(\F)Cl)c1.
What is the InChIKey of 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline?
The InChIKey is HPJHTKRAUUDEPC-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H6ClF2N/c9-8(11)7(10)5-2-1-3-6(12)4-5/h1-4H,12H2/b8-7+.
What are the key properties of 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline?
3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline has a molecular weight of 189.59 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-chloro-1,2-difluoroethenyl]aniline is sourced from PubChem (CID 21392403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).