[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid

C20H21FN2O3 — CID 143075888

IUPAC[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(Cc1ccc(Oc2ccc(C#N)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H21FN2O3/c1-14(2)9-10-23(20(24)25)13-15-3-6-17(7-4-15)26-18-8-5-16(12-22)19(21)11-18/h3-8,11,14H,9-10,13H2,1-2H3,(H,24,25)
InChIKeyRCLHCRSLRMWKQJ-UHFFFAOYSA-N
MW356.40 g/mol
LogP5.02
Rot. Bonds7

About [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid

[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid (PubChem CID 143075888) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid.

Molecular Properties

Compound Name[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid
PubChem CID143075888
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid
SMILESCC(C)CCN(Cc1ccc(Oc2ccc(C#N)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C20H21FN2O3/c1-14(2)9-10-23(20(24)25)13-15-3-6-17(7-4-15)26-18-8-5-16(12-22)19(21)11-18/h3-8,11,14H,9-10,13H2,1-2H3,(H,24,25)
InChIKeyRCLHCRSLRMWKQJ-UHFFFAOYSA-N
XLogP5.02
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyano-3-fluorophenoxy)propanoic acid
CID 22610140
3-fluoro-4-[4-[[methyl(3-methylbutyl)amino]methyl]phenoxy]benzamide
CID 59729908
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
CID 109415963
2-[4-(4-cyano-3-methylphenoxy)phenyl]acetic acid
CID 81276255
2-[4-(3,4-dicyanophenoxy)phenyl]acetamide
CID 118858046
methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
CID 143566165
4-[4-[4-(fluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
CID 15667765
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
4-(3,4-difluorophenoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 111758314

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid?
The IUPAC name of [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid (CID 143075888) is [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid.
What is the SMILES notation for [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid?
The canonical SMILES for [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid is CC(C)CCN(Cc1ccc(Oc2ccc(C#N)c(F)c2)cc1)C(=O)O.
What is the InChIKey of [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid?
The InChIKey is RCLHCRSLRMWKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-14(2)9-10-23(20(24)25)13-15-3-6-17(7-4-15)26-18-8-5-16(12-22)19(21)11-18/h3-8,11,14H,9-10,13H2,1-2H3,(H,24,25).
What are the key properties of [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid?
[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid has a molecular weight of 356.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid is sourced from PubChem (CID 143075888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).