N-(3,3-difluorocyclohexyl)-3-fluoroaniline

C12H14F3N — CID 170406630

IUPACN-(3,3-difluorocyclohexyl)-3-fluoroaniline
SMILESFc1cccc(NC2CCCC(F)(F)C2)c1
InChIInChI=1S/C12H14F3N/c13-9-3-1-4-10(7-9)16-11-5-2-6-12(14,15)8-11/h1,3-4,7,11,16H,2,5-6,8H2
InChIKeyFYAGBOLVJXTINI-UHFFFAOYSA-N
MW229.24 g/mol
LogP3.82
Rot. Bonds2

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

N-(3,3-difluorocyclohexyl)-3-fluoroaniline (PubChem CID 170406630) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is N-(3,3-difluorocyclohexyl)-3-fluoroaniline.

Molecular Properties

Compound NameN-(3,3-difluorocyclohexyl)-3-fluoroaniline
PubChem CID170406630
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC NameN-(3,3-difluorocyclohexyl)-3-fluoroaniline
SMILESFc1cccc(NC2CCCC(F)(F)C2)c1
InChIInChI=1S/C12H14F3N/c13-9-3-1-4-10(7-9)16-11-5-2-6-12(14,15)8-11/h1,3-4,7,11,16H,2,5-6,8H2
InChIKeyFYAGBOLVJXTINI-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclohexyl)-3-fluoroaniline?
The IUPAC name of N-(3,3-difluorocyclohexyl)-3-fluoroaniline (CID 170406630) is N-(3,3-difluorocyclohexyl)-3-fluoroaniline.
What is the SMILES notation for N-(3,3-difluorocyclohexyl)-3-fluoroaniline?
The canonical SMILES for N-(3,3-difluorocyclohexyl)-3-fluoroaniline is Fc1cccc(NC2CCCC(F)(F)C2)c1.
What is the InChIKey of N-(3,3-difluorocyclohexyl)-3-fluoroaniline?
The InChIKey is FYAGBOLVJXTINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N/c13-9-3-1-4-10(7-9)16-11-5-2-6-12(14,15)8-11/h1,3-4,7,11,16H,2,5-6,8H2.
What are the key properties of N-(3,3-difluorocyclohexyl)-3-fluoroaniline?
N-(3,3-difluorocyclohexyl)-3-fluoroaniline has a molecular weight of 229.24 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclohexyl)-3-fluoroaniline is sourced from PubChem (CID 170406630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).