4-(4,4-difluorocyclohexyl)-3-fluoroaniline

C12H14F3N — CID 162444535

IUPAC4-(4,4-difluorocyclohexyl)-3-fluoroaniline
SMILESNc1ccc(C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C12H14F3N/c13-11-7-9(16)1-2-10(11)8-3-5-12(14,15)6-4-8/h1-2,7-8H,3-6,16H2
InChIKeyYZWNQHUNKPPJMA-UHFFFAOYSA-N
MW229.24 g/mol
LogP3.70
Rot. Bonds1

About 4-(4,4-difluorocyclohexyl)-3-fluoroaniline

4-(4,4-difluorocyclohexyl)-3-fluoroaniline (PubChem CID 162444535) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexyl)-3-fluoroaniline
PubChem CID162444535
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name4-(4,4-difluorocyclohexyl)-3-fluoroaniline
SMILESNc1ccc(C2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C12H14F3N/c13-11-7-9(16)1-2-10(11)8-3-5-12(14,15)6-4-8/h1-2,7-8H,3-6,16H2
InChIKeyYZWNQHUNKPPJMA-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.70
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 4-(4,4-difluorocyclohexyl)-3-fluoroaniline?
The IUPAC name of 4-(4,4-difluorocyclohexyl)-3-fluoroaniline (CID 162444535) is 4-(4,4-difluorocyclohexyl)-3-fluoroaniline.
What is the SMILES notation for 4-(4,4-difluorocyclohexyl)-3-fluoroaniline?
The canonical SMILES for 4-(4,4-difluorocyclohexyl)-3-fluoroaniline is Nc1ccc(C2CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of 4-(4,4-difluorocyclohexyl)-3-fluoroaniline?
The InChIKey is YZWNQHUNKPPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-11-7-9(16)1-2-10(11)8-3-5-12(14,15)6-4-8/h1-2,7-8H,3-6,16H2.
What are the key properties of 4-(4,4-difluorocyclohexyl)-3-fluoroaniline?
4-(4,4-difluorocyclohexyl)-3-fluoroaniline has a molecular weight of 229.24 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexyl)-3-fluoroaniline is sourced from PubChem (CID 162444535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).