(2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine

C13H21F2N — CID 166775923

IUPAC(2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine
SMILESCC[C@H](C)N[C@@H](C)C1C=C(F)C(C)=C(F)C1
InChIInChI=1S/C13H21F2N/c1-5-8(2)16-10(4)11-6-12(14)9(3)13(15)7-11/h6,8,10-11,16H,5,7H2,1-4H3/t8-,10-,11?/m0/s1
InChIKeyQHLKACIQOXBTOX-AZXCQMJXSA-N
MW229.31 g/mol
LogP3.88
Rot. Bonds4

About (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine

(2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine (PubChem CID 166775923) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine
PubChem CID166775923
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name(2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine
SMILESCC[C@H](C)N[C@@H](C)C1C=C(F)C(C)=C(F)C1
InChIInChI=1S/C13H21F2N/c1-5-8(2)16-10(4)11-6-12(14)9(3)13(15)7-11/h6,8,10-11,16H,5,7H2,1-4H3/t8-,10-,11?/m0/s1
InChIKeyQHLKACIQOXBTOX-AZXCQMJXSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine with MolForge

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Related Compounds

N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
N-(cyclopropylmethyl)-1-[(1R)-4-fluorocyclohexa-2,4-dien-1-yl]prop-2-en-1-amine
CID 89290253
1-[(6R)-4-ethyl-6-fluoro-3-methylcyclohexa-2,4-dien-1-yl]ethanamine
CID 89318310
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
CID 90831730
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
4-ethyl-3-fluoro-N,6-dimethylcyclohepta-2,4-dien-1-amine
CID 123988716
(E)-N-ethyl-7,7,7-trifluoro-6-methyl-4-methylidenehept-5-en-2-amine
CID 129302973
1-[4-[[Ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine
CID 129313214
N-[1-(4-fluorocyclopenta-1,3-dien-1-yl)ethyl]-2-methylbutan-1-amine
CID 130392642
4-[(1E,3Z,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperidine
CID 134365700
1-(3,4-Difluorocyclohexa-2,4-dien-1-yl)ethanamine
CID 135190247

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine?
The IUPAC name of (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine (CID 166775923) is (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine is CC[C@H](C)N[C@@H](C)C1C=C(F)C(C)=C(F)C1.
What is the InChIKey of (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine?
The InChIKey is QHLKACIQOXBTOX-AZXCQMJXSA-N. The full InChI is InChI=1S/C13H21F2N/c1-5-8(2)16-10(4)11-6-12(14)9(3)13(15)7-11/h6,8,10-11,16H,5,7H2,1-4H3/t8-,10-,11?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine?
(2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine has a molecular weight of 229.31 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,5-difluoro-4-methylcyclohexa-2,4-dien-1-yl)ethyl]butan-2-amine is sourced from PubChem (CID 166775923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).