(Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine

C13H25FN2 — CID 178160207

IUPAC(Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine
SMILESCN/C=C(\NC)[C@@H](C)[C@H]1CCCC(C)(F)C1
InChIInChI=1S/C13H25FN2/c1-10(12(16-4)9-15-3)11-6-5-7-13(2,14)8-11/h9-11,15-16H,5-8H2,1-4H3/b12-9-/t10-,11-,13?/m0/s1
InChIKeyFJQMXXINYQYGPM-HJYOKAIQSA-N
MW228.35 g/mol
LogP2.82
Rot. Bonds4

About (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine

(Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine (PubChem CID 178160207) has the molecular formula C13H25FN2 and a molecular weight of 228.35 g/mol. Its IUPAC name is (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine.

Molecular Properties

Compound Name(Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine
PubChem CID178160207
Molecular FormulaC13H25FN2
Molecular Weight228.35 g/mol
Exact Mass228.20
IUPAC Name(Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine
SMILESCN/C=C(\NC)[C@@H](C)[C@H]1CCCC(C)(F)C1
InChIInChI=1S/C13H25FN2/c1-10(12(16-4)9-15-3)11-6-5-7-13(2,14)8-11/h9-11,15-16H,5-8H2,1-4H3/b12-9-/t10-,11-,13?/m0/s1
InChIKeyFJQMXXINYQYGPM-HJYOKAIQSA-N
XLogP2.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine with MolForge

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Related Compounds

tert-butyl 2-(3-fluoro-3-methylcycloheptyl)propanoate
CID 174318634
1-fluoro-1-methyl-3-propan-2-ylcyclopentane
CID 118410768
(1S)-3,3-difluoro-N-methylcyclohexan-1-amine
CID 177192029
2-cyclohexyl-N-methylpropanamide;ethane
CID 143855673
1-(methylaminomethyl)-3-propan-2-ylcyclohexan-1-ol
CID 107450419
2-cyclohexyl-1-(3,3-difluorocyclohexyl)ethanol
CID 114215735
[[(1R)-3,3-difluorocyclohexyl]amino]-[(2-methylpropan-2-yl)oxy]methanol
CID 69284526
3-(1-bromopropan-2-yl)-1,1-dimethylcyclohexane
CID 134862351
(2R)-2-[(7S)-1,4-dioxaspiro[4.5]decan-7-yl]propanoic acid
CID 131191391
3-(1-bromoethyl)-1,1-dimethylcyclohexane
CID 66471069
cis-(1R,3R)-1-methyl-3-propan-2-ylcyclohexan-1-amine
CID 124680458
3-(3,3-dimethylbutan-2-yl)-1-fluoro-1-methylcyclobutane
CID 170179238

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine?
The IUPAC name of (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine (CID 178160207) is (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine.
What is the SMILES notation for (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine?
The canonical SMILES for (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine is CN/C=C(\NC)[C@@H](C)[C@H]1CCCC(C)(F)C1.
What is the InChIKey of (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine?
The InChIKey is FJQMXXINYQYGPM-HJYOKAIQSA-N. The full InChI is InChI=1S/C13H25FN2/c1-10(12(16-4)9-15-3)11-6-5-7-13(2,14)8-11/h9-11,15-16H,5-8H2,1-4H3/b12-9-/t10-,11-,13?/m0/s1.
What are the key properties of (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine?
(Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine has a molecular weight of 228.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-3-[(1S)-3-fluoro-3-methylcyclohexyl]-1-N,2-N-dimethylbut-1-ene-1,2-diamine is sourced from PubChem (CID 178160207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).