1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol

C13H25F2NO — CID 114224520

IUPAC1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)(CN)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H25F2NO/c1-11(2,3)12(17,9-16)7-10-5-4-6-13(14,15)8-10/h10,17H,4-9,16H2,1-3H3
InChIKeyRGQDQCUAFWDWPL-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.94
Rot. Bonds3

About 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol

1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol (PubChem CID 114224520) has the molecular formula C13H25F2NO and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol
PubChem CID114224520
Molecular FormulaC13H25F2NO
Molecular Weight249.34 g/mol
Exact Mass249.19
IUPAC Name1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)C(O)(CN)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H25F2NO/c1-11(2,3)12(17,9-16)7-10-5-4-6-13(14,15)8-10/h10,17H,4-9,16H2,1-3H3
InChIKeyRGQDQCUAFWDWPL-UHFFFAOYSA-N
XLogP2.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-difluorocyclohexyl)-2-methylheptan-2-ol
CID 114224511
2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid
CID 114226085
1-(3,3-difluorocyclopentyl)-2-methylpropan-2-ol
CID 130487394
4-[(3,3-difluorocyclohexyl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 114225527
2-[(3,3-difluorocyclohexyl)methoxy]-2-ethylbutan-1-amine
CID 114223589
3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid
CID 123297799
2-(aminomethyl)-3-cyclopentyl-1,1,1-trifluoropropan-2-ol
CID 115027287
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
5-[(3,3-difluorocyclohexyl)methylamino]-4,4-dimethylpentan-1-ol
CID 114224006
2-(aminomethyl)-3-cycloheptyl-1,1,1-trifluoropropan-2-ol
CID 115043071
methyl 2-(aminomethyl)-2-cyclopropyl-3-(3,3-difluorocyclopentyl)propanoate
CID 114226089
2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 114223959

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol?
The IUPAC name of 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol (CID 114224520) is 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol is CC(C)(C)C(O)(CN)CC1CCCC(F)(F)C1.
What is the InChIKey of 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol?
The InChIKey is RGQDQCUAFWDWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO/c1-11(2,3)12(17,9-16)7-10-5-4-6-13(14,15)8-10/h10,17H,4-9,16H2,1-3H3.
What are the key properties of 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol?
1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol has a molecular weight of 249.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 114224520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).