3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile

C18H19FN2O3 — CID 94824324

IUPAC3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
SMILESCOc1cc([C@H](C)Nc2ccc(C#N)cc2F)ccc1OCCO
InChIInChI=1S/C18H19FN2O3/c1-12(21-16-5-3-13(11-20)9-15(16)19)14-4-6-17(24-8-7-22)18(10-14)23-2/h3-6,9-10,12,21-22H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyBDARTVQLJCDMDZ-LBPRGKRZSA-N
MW330.36 g/mol
LogP3.25
Rot. Bonds7

About 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile

3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile (PubChem CID 94824324) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
PubChem CID94824324
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
SMILESCOc1cc([C@H](C)Nc2ccc(C#N)cc2F)ccc1OCCO
InChIInChI=1S/C18H19FN2O3/c1-12(21-16-5-3-13(11-20)9-15(16)19)14-4-6-17(24-8-7-22)18(10-14)23-2/h3-6,9-10,12,21-22H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyBDARTVQLJCDMDZ-LBPRGKRZSA-N
XLogP3.25
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-6-[1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethylamino]benzonitrile
CID 60506041
3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
CID 43722799
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
4-[[cyano-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-3-fluorobenzonitrile
CID 59517233
2-[4-[1-(4-chloro-2-nitroanilino)ethyl]-2-methoxyphenoxy]ethanol
CID 60506217
2-[4-[1-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]-2-methoxyphenoxy]ethanol
CID 51086959
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106158221
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
CID 133350712
1-ethyl-3-[(1R)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]urea
CID 94192184
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
N-[1-(4-chlorophenyl)ethyl]-4-(4-cyano-2-methoxyphenoxy)butanamide
CID 55713615

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile (CID 94824324) is 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile is COc1cc([C@H](C)Nc2ccc(C#N)cc2F)ccc1OCCO.
What is the InChIKey of 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile?
The InChIKey is BDARTVQLJCDMDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12(21-16-5-3-13(11-20)9-15(16)19)14-4-6-17(24-8-7-22)18(10-14)23-2/h3-6,9-10,12,21-22H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile?
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile has a molecular weight of 330.36 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile is sourced from PubChem (CID 94824324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).