3-(4,4-difluorocyclohexyl)aniline

C12H15F2N — CID 115027304

IUPAC3-(4,4-difluorocyclohexyl)aniline
SMILESNc1cccc(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C12H15F2N/c13-12(14)6-4-9(5-7-12)10-2-1-3-11(15)8-10/h1-3,8-9H,4-7,15H2
InChIKeyXGIRDQPJCHFHKG-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.56
Rot. Bonds1

About 3-(4,4-difluorocyclohexyl)aniline

3-(4,4-difluorocyclohexyl)aniline (PubChem CID 115027304) has the molecular formula C12H15F2N and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)aniline.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)aniline
PubChem CID115027304
Molecular FormulaC12H15F2N
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-(4,4-difluorocyclohexyl)aniline
SMILESNc1cccc(C2CCC(F)(F)CC2)c1
InChIInChI=1S/C12H15F2N/c13-12(14)6-4-9(5-7-12)10-2-1-3-11(15)8-10/h1-3,8-9H,4-7,15H2
InChIKeyXGIRDQPJCHFHKG-UHFFFAOYSA-N
XLogP3.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.56
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-(4,4-difluorocyclohexyl)aniline?
The IUPAC name of 3-(4,4-difluorocyclohexyl)aniline (CID 115027304) is 3-(4,4-difluorocyclohexyl)aniline.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)aniline?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)aniline is Nc1cccc(C2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)aniline?
The InChIKey is XGIRDQPJCHFHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N/c13-12(14)6-4-9(5-7-12)10-2-1-3-11(15)8-10/h1-3,8-9H,4-7,15H2.
What are the key properties of 3-(4,4-difluorocyclohexyl)aniline?
3-(4,4-difluorocyclohexyl)aniline has a molecular weight of 211.26 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)aniline is sourced from PubChem (CID 115027304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).