[1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol

C17H25F2NO — CID 115530085

IUPAC[1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol
SMILESCCC1CCCC(CN)(C(O)c2cccc(C(F)F)c2)C1
InChIInChI=1S/C17H25F2NO/c1-2-12-5-4-8-17(10-12,11-20)15(21)13-6-3-7-14(9-13)16(18)19/h3,6-7,9,12,15-16,21H,2,4-5,8,10-11,20H2,1H3
InChIKeyNQMKFLFHCPYCSZ-UHFFFAOYSA-N
MW297.39 g/mol
LogP4.20
Rot. Bonds5

About [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol

[1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol (PubChem CID 115530085) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol
PubChem CID115530085
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name[1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol
SMILESCCC1CCCC(CN)(C(O)c2cccc(C(F)F)c2)C1
InChIInChI=1S/C17H25F2NO/c1-2-12-5-4-8-17(10-12,11-20)15(21)13-6-3-7-14(9-13)16(18)19/h3,6-7,9,12,15-16,21H,2,4-5,8,10-11,20H2,1H3
InChIKeyNQMKFLFHCPYCSZ-UHFFFAOYSA-N
XLogP4.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol?
The IUPAC name of [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol (CID 115530085) is [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol.
What is the SMILES notation for [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol?
The canonical SMILES for [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol is CCC1CCCC(CN)(C(O)c2cccc(C(F)F)c2)C1.
What is the InChIKey of [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol?
The InChIKey is NQMKFLFHCPYCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO/c1-2-12-5-4-8-17(10-12,11-20)15(21)13-6-3-7-14(9-13)16(18)19/h3,6-7,9,12,15-16,21H,2,4-5,8,10-11,20H2,1H3.
What are the key properties of [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol?
[1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol has a molecular weight of 297.39 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-3-ethylcyclohexyl]-[3-(difluoromethyl)phenyl]methanol is sourced from PubChem (CID 115530085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).