1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol

C16H28F3NO — CID 79125751

IUPAC1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESCC1(C)CCC(CN)(C2(O)CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H28F3NO/c1-13(2)6-8-14(11-20,9-7-13)15(21)5-3-4-12(10-15)16(17,18)19/h12,21H,3-11,20H2,1-2H3
InChIKeyWRGAAGMSIFQUHA-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.02
Rot. Bonds2

About 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol

1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 79125751) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol
PubChem CID79125751
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESCC1(C)CCC(CN)(C2(O)CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C16H28F3NO/c1-13(2)6-8-14(11-20,9-7-13)15(21)5-3-4-12(10-15)16(17,18)19/h12,21H,3-11,20H2,1-2H3
InChIKeyWRGAAGMSIFQUHA-UHFFFAOYSA-N
XLogP4.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol (CID 79125751) is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol is CC1(C)CCC(CN)(C2(O)CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is WRGAAGMSIFQUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-13(2)6-8-14(11-20,9-7-13)15(21)5-3-4-12(10-15)16(17,18)19/h12,21H,3-11,20H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol?
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 307.40 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-3-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 79125751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).