3-chloro-4-(difluoromethyl)aniline

C7H6ClF2N — CID 12850613

IUPAC3-chloro-4-(difluoromethyl)aniline
SMILESNc1ccc(C(F)F)c(Cl)c1
InChIInChI=1S/C7H6ClF2N/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,7H,11H2
InChIKeyNWRQRIIRKWTOKK-UHFFFAOYSA-N
MW177.58 g/mol
LogP2.86
Rot. Bonds1

About 3-chloro-4-(difluoromethyl)aniline

3-chloro-4-(difluoromethyl)aniline (PubChem CID 12850613) has the molecular formula C7H6ClF2N and a molecular weight of 177.58 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethyl)aniline
PubChem CID12850613
Molecular FormulaC7H6ClF2N
Molecular Weight177.58 g/mol
Exact Mass177.02
IUPAC Name3-chloro-4-(difluoromethyl)aniline
SMILESNc1ccc(C(F)F)c(Cl)c1
InChIInChI=1S/C7H6ClF2N/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,7H,11H2
InChIKeyNWRQRIIRKWTOKK-UHFFFAOYSA-N
XLogP2.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.58
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethyl)aniline?
The IUPAC name of 3-chloro-4-(difluoromethyl)aniline (CID 12850613) is 3-chloro-4-(difluoromethyl)aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethyl)aniline?
The canonical SMILES for 3-chloro-4-(difluoromethyl)aniline is Nc1ccc(C(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(difluoromethyl)aniline?
The InChIKey is NWRQRIIRKWTOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF2N/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,7H,11H2.
What are the key properties of 3-chloro-4-(difluoromethyl)aniline?
3-chloro-4-(difluoromethyl)aniline has a molecular weight of 177.58 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethyl)aniline is sourced from PubChem (CID 12850613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).