4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile

C16H13F3N2O — CID 133350712

IUPAC4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F3N2O/c1-10(12-3-5-13(6-4-12)22-16(18)19)21-15-7-2-11(9-20)8-14(15)17/h2-8,10,16,21H,1H3
InChIKeyQLMMJUIGZJAQLP-UHFFFAOYSA-N
MW306.29 g/mol
LogP4.47
Rot. Bonds5

About 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile

4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile (PubChem CID 133350712) has the molecular formula C16H13F3N2O and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
PubChem CID133350712
Molecular FormulaC16H13F3N2O
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H13F3N2O/c1-10(12-3-5-13(6-4-12)22-16(18)19)21-15-7-2-11(9-20)8-14(15)17/h2-8,10,16,21H,1H3
InChIKeyQLMMJUIGZJAQLP-UHFFFAOYSA-N
XLogP4.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324
2-bromo-5-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]aniline
CID 81269412
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
CID 43100863
3-fluoro-4-[1-(2-methoxy-5-methylphenyl)ethylamino]benzonitrile
CID 78980856
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
4-[2-(difluoromethoxy)anilino]-3-fluorobenzonitrile
CID 43657318
2-[1-(4-cyanophenyl)ethylamino]-4-methoxybenzonitrile
CID 81300170
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile (CID 133350712) is 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile is CC(Nc1ccc(C#N)cc1F)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile?
The InChIKey is QLMMJUIGZJAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O/c1-10(12-3-5-13(6-4-12)22-16(18)19)21-15-7-2-11(9-20)8-14(15)17/h2-8,10,16,21H,1H3.
What are the key properties of 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile?
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile has a molecular weight of 306.29 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 133350712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).