3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile

C15H18ClFN2O — CID 100642111

IUPAC3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESN#CCCN(Cc1cc(F)ccc1Cl)C[C@@H]1CCOC1
InChIInChI=1S/C15H18ClFN2O/c16-15-3-2-14(17)8-13(15)10-19(6-1-5-18)9-12-4-7-20-11-12/h2-3,8,12H,1,4,6-7,9-11H2/t12-/m0/s1
InChIKeyYYXFCKAKTMRURD-LBPRGKRZSA-N
MW296.77 g/mol
LogP3.23
Rot. Bonds6

About 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile

3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile (PubChem CID 100642111) has the molecular formula C15H18ClFN2O and a molecular weight of 296.77 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
PubChem CID100642111
Molecular FormulaC15H18ClFN2O
Molecular Weight296.77 g/mol
Exact Mass296.11
IUPAC Name3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESN#CCCN(Cc1cc(F)ccc1Cl)C[C@@H]1CCOC1
InChIInChI=1S/C15H18ClFN2O/c16-15-3-2-14(17)8-13(15)10-19(6-1-5-18)9-12-4-7-20-11-12/h2-3,8,12H,1,4,6-7,9-11H2/t12-/m0/s1
InChIKeyYYXFCKAKTMRURD-LBPRGKRZSA-N
XLogP3.23
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.77
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 75373487
3-[(4-chloro-2-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100637311
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 97219412
3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 95633268
3-[(3-methoxyphenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 56794343
1-(2-chloro-5-fluorophenyl)-3-(oxolan-3-yl)propan-2-one
CID 102617804
[1-(2-chloro-5-fluorophenyl)-3-(oxolan-3-yl)propan-2-yl]hydrazine
CID 102623436
3-[2-cyclopentylethyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 96509650
N-(2-cyanoethyl)-2-fluoro-5-methyl-N-[[(3S)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95598099
3-chloro-N-(2-cyanoethyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 95312101
1-[(2-chloro-5-fluorophenyl)methyl]-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
CID 100642461
3-chloro-N-(2-cyanoethyl)-4-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 75524254

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile (CID 100642111) is 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile is N#CCCN(Cc1cc(F)ccc1Cl)C[C@@H]1CCOC1.
What is the InChIKey of 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
The InChIKey is YYXFCKAKTMRURD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClFN2O/c16-15-3-2-14(17)8-13(15)10-19(6-1-5-18)9-12-4-7-20-11-12/h2-3,8,12H,1,4,6-7,9-11H2/t12-/m0/s1.
What are the key properties of 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile?
3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile has a molecular weight of 296.77 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 100642111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).