4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile

C17H21F3N2O — CID 133384916

IUPAC4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCC2CCCCC2O)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)14-10-12(11-21)7-8-15(14)22-9-3-5-13-4-1-2-6-16(13)23/h7-8,10,13,16,22-23H,1-6,9H2
InChIKeyHOZDRDYSGGPMBP-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.32
Rot. Bonds5

About 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile

4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 133384916) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID133384916
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCCCC2CCCCC2O)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)14-10-12(11-21)7-8-15(14)22-9-3-5-13-4-1-2-6-16(13)23/h7-8,10,13,16,22-23H,1-6,9H2
InChIKeyHOZDRDYSGGPMBP-UHFFFAOYSA-N
XLogP4.32
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
CID 133384912
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
2-chloro-4-[3-(2-hydroxycyclohexyl)propylamino]benzonitrile
CID 133385081
2-[3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]propyl]cyclohexan-1-ol
CID 133421323
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 43781803
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile (CID 133384916) is 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCCCC2CCCCC2O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is HOZDRDYSGGPMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)14-10-12(11-21)7-8-15(14)22-9-3-5-13-4-1-2-6-16(13)23/h7-8,10,13,16,22-23H,1-6,9H2.
What are the key properties of 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile?
4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 326.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxycyclohexyl)propylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133384916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).