2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene

C29H44ClF5N3P — CID 143480697

IUPAC2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene
SMILESCC.CC.CCc1ccccc1C(F)(F)F.CPC(F)(F)CCN1CCC(N)C1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H9F3.C8H6ClN.C8H17F2N2P.2C2H6/c1-2-7-5-3-4-6-8(7)9(10,11)12;1-6-2-3-7(5-10)8(9)4-6;1-13-8(9,10)3-5-12-4-2-7(11)6-12;2*1-2/h3-6H,2H2,1H3;2-4H,1H3;7,13H,2-6,11H2,1H3;2*1-2H3
InChIKeyLNBCYXVRQNISEB-UHFFFAOYSA-N
MW596.11 g/mol
LogP9.15
Rot. Bonds5

About 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene

2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene (PubChem CID 143480697) has the molecular formula C29H44ClF5N3P and a molecular weight of 596.11 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene
PubChem CID143480697
Molecular FormulaC29H44ClF5N3P
Molecular Weight596.11 g/mol
Exact Mass595.29
IUPAC Name2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene
SMILESCC.CC.CCc1ccccc1C(F)(F)F.CPC(F)(F)CCN1CCC(N)C1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C9H9F3.C8H6ClN.C8H17F2N2P.2C2H6/c1-2-7-5-3-4-6-8(7)9(10,11)12;1-6-2-3-7(5-10)8(9)4-6;1-13-8(9,10)3-5-12-4-2-7(11)6-12;2*1-2/h3-6H,2H2,1H3;2-4H,1H3;7,13H,2-6,11H2,1H3;2*1-2H3
InChIKeyLNBCYXVRQNISEB-UHFFFAOYSA-N
XLogP9.15
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.11
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-methylbenzonitrile;1-ethyl-2-(trifluoromethyl)benzene;2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)butan-1-one
CID 143704534
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine
CID 143480666
2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
CID 143704319
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-chloro-4-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]benzonitrile
CID 46224644
4-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 86644667
1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 18002013
(E)-but-2-enedioic acid;1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 69068497
4-[(1-benzylpyrrolidin-3-yl)-[(2-chlorophenyl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 71187627
4-[[(3S)-1-butylsulfonylpyrrolidin-3-yl]-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-chlorobenzonitrile
CID 46224623
3-[[(3S)-3-[3-chloro-4-cyano-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]pyrrolidin-1-yl]methyl]benzoic acid
CID 59454865

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene (CID 143480697) is 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene is CC.CC.CCc1ccccc1C(F)(F)F.CPC(F)(F)CCN1CCC(N)C1.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene?
The InChIKey is LNBCYXVRQNISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3.C8H6ClN.C8H17F2N2P.2C2H6/c1-2-7-5-3-4-6-8(7)9(10,11)12;1-6-2-3-7(5-10)8(9)4-6;1-13-8(9,10)3-5-12-4-2-7(11)6-12;2*1-2/h3-6H,2H2,1H3;2-4H,1H3;7,13H,2-6,11H2,1H3;2*1-2H3.
What are the key properties of 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene?
2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene has a molecular weight of 596.11 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;1-(3,3-difluoro-3-methylphosphanylpropyl)pyrrolidin-3-amine;ethane;1-ethyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 143480697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).