3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine

C12H23F2NO — CID 103148837

IUPAC3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine
SMILESCC1CCCC(C(N)CCOCC(F)F)C1
InChIInChI=1S/C12H23F2NO/c1-9-3-2-4-10(7-9)11(15)5-6-16-8-12(13)14/h9-12H,2-8,15H2,1H3
InChIKeyJKYXSTLBCNHLNT-UHFFFAOYSA-N
MW235.32 g/mol
LogP2.81
Rot. Bonds6

About 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine

3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine (PubChem CID 103148837) has the molecular formula C12H23F2NO and a molecular weight of 235.32 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine
PubChem CID103148837
Molecular FormulaC12H23F2NO
Molecular Weight235.32 g/mol
Exact Mass235.17
IUPAC Name3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine
SMILESCC1CCCC(C(N)CCOCC(F)F)C1
InChIInChI=1S/C12H23F2NO/c1-9-3-2-4-10(7-9)11(15)5-6-16-8-12(13)14/h9-12H,2-8,15H2,1H3
InChIKeyJKYXSTLBCNHLNT-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-4,4-difluoro-5-propan-2-yloxypentan-2-amine
CID 54123882
4-(3,3-Difluoropropoxymethyl)cyclohexan-1-amine
CID 118523703
4-(3,3,3-Trifluoropropoxymethyl)cyclohexan-1-amine
CID 126566213
(2S)-3,3-difluoro-4-[(2R,5S)-5-methyloxan-2-yl]butan-2-amine
CID 134353026
3-(2-Ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine
CID 43753306
N-methyl-1-(4-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 55093564
1-(3-Methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 55094197
N-methyl-1-(3-methylcyclohexyl)-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 55094199
1-Cyclohexyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
CID 55095682
2-[2-(2,2,2-Trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 61490290
2-Methyl-7-(2,2,2-trifluoroethoxy)heptan-3-amine
CID 61491063
2-[3-(2,2,2-Trifluoroethoxy)propyl]cyclohexan-1-amine
CID 61491363

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine?
The IUPAC name of 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine (CID 103148837) is 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine?
The canonical SMILES for 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine is CC1CCCC(C(N)CCOCC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine?
The InChIKey is JKYXSTLBCNHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO/c1-9-3-2-4-10(7-9)11(15)5-6-16-8-12(13)14/h9-12H,2-8,15H2,1H3.
What are the key properties of 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine?
3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine has a molecular weight of 235.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-1-(3-methylcyclohexyl)propan-1-amine is sourced from PubChem (CID 103148837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).