1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine

C13H25F2NO — CID 114215905

IUPAC1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CCCC(F)(F)C1
InChIInChI=1S/C13H25F2NO/c1-12(2,17-3)8-6-11(16)10-5-4-7-13(14,15)9-10/h10-11H,4-9,16H2,1-3H3
InChIKeyABNJGRYBCFQUKB-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.34
Rot. Bonds5

About 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine

1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine (PubChem CID 114215905) has the molecular formula C13H25F2NO and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine
PubChem CID114215905
Molecular FormulaC13H25F2NO
Molecular Weight249.34 g/mol
Exact Mass249.19
IUPAC Name1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CCCC(F)(F)C1
InChIInChI=1S/C13H25F2NO/c1-12(2,17-3)8-6-11(16)10-5-4-7-13(14,15)9-10/h10-11H,4-9,16H2,1-3H3
InChIKeyABNJGRYBCFQUKB-UHFFFAOYSA-N
XLogP3.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,1,1-Trifluoro-2-methoxypropan-2-yl)cyclohexan-1-amine
CID 21252713
1-Cyclohexyl-4,4-difluoro-5-propan-2-yloxypentan-2-amine
CID 54123882
4-Methoxy-4-(trifluoromethyl)cyclohexan-1-amine
CID 71246268
(2S)-3,3-difluoro-4-[(2R,5S)-5-methyloxan-2-yl]butan-2-amine
CID 134353026
4-(Difluoromethyl)-4-methoxycyclohexan-1-amine
CID 163295995
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
4-Propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 61748327
4-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-amine
CID 61751074

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine (CID 114215905) is 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine is COC(C)(C)CCC(N)C1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine?
The InChIKey is ABNJGRYBCFQUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO/c1-12(2,17-3)8-6-11(16)10-5-4-7-13(14,15)9-10/h10-11H,4-9,16H2,1-3H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine?
1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine has a molecular weight of 249.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-4-methoxy-4-methylpentan-1-amine is sourced from PubChem (CID 114215905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).