3-[cyclohexyl(difluoro)methyl]aniline

C13H17F2N — CID 116840035

IUPAC3-[cyclohexyl(difluoro)methyl]aniline
SMILESNc1cccc(C(F)(F)C2CCCCC2)c1
InChIInChI=1S/C13H17F2N/c14-13(15,10-5-2-1-3-6-10)11-7-4-8-12(16)9-11/h4,7-10H,1-3,5-6,16H2
InChIKeyRWGLQHQFTWHTBC-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.94
Rot. Bonds2

About 3-[cyclohexyl(difluoro)methyl]aniline

3-[cyclohexyl(difluoro)methyl]aniline (PubChem CID 116840035) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 3-[cyclohexyl(difluoro)methyl]aniline.

Molecular Properties

Compound Name3-[cyclohexyl(difluoro)methyl]aniline
PubChem CID116840035
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name3-[cyclohexyl(difluoro)methyl]aniline
SMILESNc1cccc(C(F)(F)C2CCCCC2)c1
InChIInChI=1S/C13H17F2N/c14-13(15,10-5-2-1-3-6-10)11-7-4-8-12(16)9-11/h4,7-10H,1-3,5-6,16H2
InChIKeyRWGLQHQFTWHTBC-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.94
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-[cyclopropyl(difluoro)methyl]aniline
CID 83855657
3-(1-cyclopentyl-1-fluoroethyl)aniline
CID 115025375
3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline
CID 115033997
1-[3-[cyclopropyl(difluoro)methyl]phenyl]ethanamine
CID 83856289
2-[3-[cyclopropyl(difluoro)methyl]phenyl]piperidine
CID 116992771
3-[azepan-4-yl(difluoro)methyl]phenol
CID 84728175
aniline;3-(trifluoromethyl)aniline
CID 160634583
3-cycloheptylaniline
CID 22019641
1-[3-[cyclopentyl(difluoro)methyl]phenyl]-N-methyl-2-phenyl-1-pyridin-2-ylethanamine
CID 143473044
(3-aminophenyl)methanetriamine
CID 175509279
3-N-cycloheptyl-3-N-methylbenzene-1,3-diamine
CID 43613770
3-[3-[cyclopropyl(difluoro)methyl]phenyl]piperidine
CID 116992772

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(difluoro)methyl]aniline?
The IUPAC name of 3-[cyclohexyl(difluoro)methyl]aniline (CID 116840035) is 3-[cyclohexyl(difluoro)methyl]aniline.
What is the SMILES notation for 3-[cyclohexyl(difluoro)methyl]aniline?
The canonical SMILES for 3-[cyclohexyl(difluoro)methyl]aniline is Nc1cccc(C(F)(F)C2CCCCC2)c1.
What is the InChIKey of 3-[cyclohexyl(difluoro)methyl]aniline?
The InChIKey is RWGLQHQFTWHTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c14-13(15,10-5-2-1-3-6-10)11-7-4-8-12(16)9-11/h4,7-10H,1-3,5-6,16H2.
What are the key properties of 3-[cyclohexyl(difluoro)methyl]aniline?
3-[cyclohexyl(difluoro)methyl]aniline has a molecular weight of 225.28 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(difluoro)methyl]aniline is sourced from PubChem (CID 116840035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).