2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

C20H18ClF3N2O — CID 67085968

IUPAC2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
SMILESCc1c(Cl)cccc1Oc1ccc([C@@]2(CC#N)C[C@H](C(F)(F)F)CN2)cc1
InChIInChI=1S/C20H18ClF3N2O/c1-13-17(21)3-2-4-18(13)27-16-7-5-14(6-8-16)19(9-10-25)11-15(12-26-19)20(22,23)24/h2-8,15,26H,9,11-12H2,1H3/t15-,19+/m0/s1
InChIKeyIMBKHTDNNMMECC-HNAYVOBHSA-N
MW394.82 g/mol
LogP5.72
Rot. Bonds4

About 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (PubChem CID 67085968) has the molecular formula C20H18ClF3N2O and a molecular weight of 394.82 g/mol. Its IUPAC name is 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
PubChem CID67085968
Molecular FormulaC20H18ClF3N2O
Molecular Weight394.82 g/mol
Exact Mass394.11
IUPAC Name2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
SMILESCc1c(Cl)cccc1Oc1ccc([C@@]2(CC#N)C[C@H](C(F)(F)F)CN2)cc1
InChIInChI=1S/C20H18ClF3N2O/c1-13-17(21)3-2-4-18(13)27-16-7-5-14(6-8-16)19(9-10-25)11-15(12-26-19)20(22,23)24/h2-8,15,26H,9,11-12H2,1H3/t15-,19+/m0/s1
InChIKeyIMBKHTDNNMMECC-HNAYVOBHSA-N
XLogP5.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.82
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,4S)-2-[4-(2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 67085794
1-chloro-2-methyl-3-phenoxybenzene
CID 54026510
2-[(2S,4S)-2-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 67085903
2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 67085740
2-benzyl-5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-1,3-oxazole-4-carbonitrile
CID 163347471
2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
CID 28947069
2-chloro-6-(4-iodophenoxy)benzonitrile
CID 60701773
2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile
CID 28946031
1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene
CID 116689418
1-bromo-4-(2-chlorophenoxy)benzene
CID 21454528
2-chloro-6-(4-propoxyphenoxy)benzonitrile
CID 63512370
3-hydroxy-3-(2-methyl-3-phenoxyphenyl)propanenitrile
CID 70587645

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (CID 67085968) is 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is Cc1c(Cl)cccc1Oc1ccc([C@@]2(CC#N)C[C@H](C(F)(F)F)CN2)cc1.
What is the InChIKey of 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The InChIKey is IMBKHTDNNMMECC-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H18ClF3N2O/c1-13-17(21)3-2-4-18(13)27-16-7-5-14(6-8-16)19(9-10-25)11-15(12-26-19)20(22,23)24/h2-8,15,26H,9,11-12H2,1H3/t15-,19+/m0/s1.
What are the key properties of 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile has a molecular weight of 394.82 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 67085968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).