(1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

C13H18F3N — CID 167081860

IUPAC(1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCC1([C@@]2(N)CCCCC2(F)F)C=C(F)C=CC1
InChIInChI=1S/C13H18F3N/c1-11(6-4-5-10(14)9-11)12(17)7-2-3-8-13(12,15)16/h4-5,9H,2-3,6-8,17H2,1H3/t11?,12-/m0/s1
InChIKeyZSGLIGXKKZJNOP-KIYNQFGBSA-N
MW245.29 g/mol
LogP3.71
Rot. Bonds1

About (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine

(1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (PubChem CID 167081860) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
PubChem CID167081860
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name(1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCC1([C@@]2(N)CCCCC2(F)F)C=C(F)C=CC1
InChIInChI=1S/C13H18F3N/c1-11(6-4-5-10(14)9-11)12(17)7-2-3-8-13(12,15)16/h4-5,9H,2-3,6-8,17H2,1H3/t11?,12-/m0/s1
InChIKeyZSGLIGXKKZJNOP-KIYNQFGBSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The IUPAC name of (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (CID 167081860) is (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.
What is the SMILES notation for (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The canonical SMILES for (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is CC1([C@@]2(N)CCCCC2(F)F)C=C(F)C=CC1.
What is the InChIKey of (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The InChIKey is ZSGLIGXKKZJNOP-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H18F3N/c1-11(6-4-5-10(14)9-11)12(17)7-2-3-8-13(12,15)16/h4-5,9H,2-3,6-8,17H2,1H3/t11?,12-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
(1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine has a molecular weight of 245.29 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-difluoro-1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 167081860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).