4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile

C18H21F2NO3 — CID 141095883

IUPAC4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1(O)CCC(c2ccc(OC(F)F)c(OCC3CC3)c2)CC1
InChIInChI=1S/C18H21F2NO3/c19-17(20)24-15-4-3-14(9-16(15)23-10-12-1-2-12)13-5-7-18(22,11-21)8-6-13/h3-4,9,12-13,17,22H,1-2,5-8,10H2
InChIKeyLZOUGWUAFCXMTJ-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.99
Rot. Bonds6

About 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile

4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile (PubChem CID 141095883) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
PubChem CID141095883
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
SMILESN#CC1(O)CCC(c2ccc(OC(F)F)c(OCC3CC3)c2)CC1
InChIInChI=1S/C18H21F2NO3/c19-17(20)24-15-4-3-14(9-16(15)23-10-12-1-2-12)13-5-7-18(22,11-21)8-6-13/h3-4,9,12-13,17,22H,1-2,5-8,10H2
InChIKeyLZOUGWUAFCXMTJ-UHFFFAOYSA-N
XLogP3.99
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]cyclohexan-1-ol
CID 68754552
3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine
CID 166820280
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
CID 175180458
(2R,4R)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine
CID 157023324
2-[(2S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetamide
CID 175178681
(2S)-2-(azidomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine;hydrochloride
CID 175188333
tert-butyl (2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175174932
(2R)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 172726946

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile (CID 141095883) is 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile is N#CC1(O)CCC(c2ccc(OC(F)F)c(OCC3CC3)c2)CC1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile?
The InChIKey is LZOUGWUAFCXMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO3/c19-17(20)24-15-4-3-14(9-16(15)23-10-12-1-2-12)13-5-7-18(22,11-21)8-6-13/h3-4,9,12-13,17,22H,1-2,5-8,10H2.
What are the key properties of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile?
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile has a molecular weight of 337.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile is sourced from PubChem (CID 141095883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).