2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C20H14ClF5N2O2 — CID 121318497

IUPAC2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CC(c2cc(F)cc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C20H14ClF5N2O2/c1-10(20(24,25)26)30-16-3-2-11(7-27)18(21)17(16)19(29)28-8-13(9-28)12-4-14(22)6-15(23)5-12/h2-6,10,13H,8-9H2,1H3
InChIKeyZKMDXLIFPNASAQ-UHFFFAOYSA-N
MW444.79 g/mol
LogP5.06
Rot. Bonds4

About 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 121318497) has the molecular formula C20H14ClF5N2O2 and a molecular weight of 444.79 g/mol. Its IUPAC name is 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID121318497
Molecular FormulaC20H14ClF5N2O2
Molecular Weight444.79 g/mol
Exact Mass444.07
IUPAC Name2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CC(c2cc(F)cc(F)c2)C1)C(F)(F)F
InChIInChI=1S/C20H14ClF5N2O2/c1-10(20(24,25)26)30-16-3-2-11(7-27)18(21)17(16)19(29)28-8-13(9-28)12-4-14(22)6-15(23)5-12/h2-6,10,13H,8-9H2,1H3
InChIKeyZKMDXLIFPNASAQ-UHFFFAOYSA-N
XLogP5.06
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-3-[3-(5-methyl-3-pyridinyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318682
3-[3-(4-chlorophenyl)azetidine-1-carbonyl]-2-methoxy-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318505
3-chloro-4-[1-[3-cyano-2-methoxy-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]azetidin-3-yl]-2-fluorobenzonitrile
CID 121318507
2-chloro-3-cyano-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoic acid
CID 118479174
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318389
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 121318578
2-chloro-3-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 118479094
2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 118479233
3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318391
2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
CID 118479255
2-chloro-3-[1-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 123814122
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile
CID 145077917

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 121318497) is 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CC(c2cc(F)cc(F)c2)C1)C(F)(F)F.
What is the InChIKey of 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is ZKMDXLIFPNASAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF5N2O2/c1-10(20(24,25)26)30-16-3-2-11(7-27)18(21)17(16)19(29)28-8-13(9-28)12-4-14(22)6-15(23)5-12/h2-6,10,13H,8-9H2,1H3.
What are the key properties of 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 444.79 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(3,5-difluorophenyl)azetidine-1-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 121318497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).