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

C13H19F2N — CID 167272625

IUPAC(1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCC1([C@@]2(N)CCCCC2(F)F)C=CC=CC1
InChIInChI=1S/C13H19F2N/c1-11(7-3-2-4-8-11)12(16)9-5-6-10-13(12,14)15/h2-4,7H,5-6,8-10,16H2,1H3/t11?,12-/m0/s1
InChIKeyNUEUEIKTRHDVAV-KIYNQFGBSA-N
MW227.30 g/mol
LogP3.42
Rot. Bonds1

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

(1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (PubChem CID 167272625) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name(1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
PubChem CID167272625
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine
SMILESCC1([C@@]2(N)CCCCC2(F)F)C=CC=CC1
InChIInChI=1S/C13H19F2N/c1-11(7-3-2-4-8-11)12(16)9-5-6-10-13(12,14)15/h2-4,7H,5-6,8-10,16H2,1H3/t11?,12-/m0/s1
InChIKeyNUEUEIKTRHDVAV-KIYNQFGBSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.42
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-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The IUPAC name of (1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine (CID 167272625) is (1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine.
What is the SMILES notation for (1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The canonical SMILES for (1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is CC1([C@@]2(N)CCCCC2(F)F)C=CC=CC1.
What is the InChIKey of (1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
The InChIKey is NUEUEIKTRHDVAV-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H19F2N/c1-11(7-3-2-4-8-11)12(16)9-5-6-10-13(12,14)15/h2-4,7H,5-6,8-10,16H2,1H3/t11?,12-/m0/s1.
What are the key properties of (1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine?
(1S)-2,2-difluoro-1-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine has a molecular weight of 227.30 g/mol, XLogP of 3.42, 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-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-amine is sourced from PubChem (CID 167272625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).