3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile

C11H11ClF2N2O — CID 114093478

IUPAC3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(O)C(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF2N2O/c12-9-3-7(4-15)1-2-8(9)5-16-6-10(17)11(13)14/h1-3,10-11,16-17H,5-6H2
InChIKeyLBSRNCHNEMNSFW-UHFFFAOYSA-N
MW260.67 g/mol
LogP1.93
Rot. Bonds5

About 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile

3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile (PubChem CID 114093478) has the molecular formula C11H11ClF2N2O and a molecular weight of 260.67 g/mol. Its IUPAC name is 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
PubChem CID114093478
Molecular FormulaC11H11ClF2N2O
Molecular Weight260.67 g/mol
Exact Mass260.05
IUPAC Name3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(O)C(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF2N2O/c12-9-3-7(4-15)1-2-8(9)5-16-6-10(17)11(13)14/h1-3,10-11,16-17H,5-6H2
InChIKeyLBSRNCHNEMNSFW-UHFFFAOYSA-N
XLogP1.93
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.67
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 102665127
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3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
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3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
CID 106129842
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
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3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
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3-chloro-4-[(2-chloro-5-fluoroanilino)methyl]benzonitrile
CID 107528339
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054
3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
CID 102664536
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
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CID 102664015

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile (CID 114093478) is 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile is N#Cc1ccc(CNCC(O)C(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile?
The InChIKey is LBSRNCHNEMNSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N2O/c12-9-3-7(4-15)1-2-8(9)5-16-6-10(17)11(13)14/h1-3,10-11,16-17H,5-6H2.
What are the key properties of 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile?
3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile has a molecular weight of 260.67 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 114093478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).