4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile

C16H19F3N2O2 — CID 97308345

IUPAC4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@H](CCO)C2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)14-9-13(2-1-12(14)10-20)21-15(3-6-22)11-4-7-23-8-5-11/h1-2,9,11,15,21-22H,3-8H2/t15-/m1/s1
InChIKeyVFPWLJXZUXIXJX-OAHLLOKOSA-N
MW328.33 g/mol
LogP3.17
Rot. Bonds5

About 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 97308345) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID97308345
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@H](CCO)C2CCOCC2)cc1C(F)(F)F
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)14-9-13(2-1-12(14)10-20)21-15(3-6-22)11-4-7-23-8-5-11/h1-2,9,11,15,21-22H,3-8H2/t15-/m1/s1
InChIKeyVFPWLJXZUXIXJX-OAHLLOKOSA-N
XLogP3.17
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 133306946
5-(1-hydroxypentan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 104843910
methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
4-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 133445060
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(oxan-4-ylsulfanyl)-2-(trifluoromethyl)benzonitrile
CID 62996609

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile (CID 97308345) is 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N[C@H](CCO)C2CCOCC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VFPWLJXZUXIXJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)14-9-13(2-1-12(14)10-20)21-15(3-6-22)11-4-7-23-8-5-11/h1-2,9,11,15,21-22H,3-8H2/t15-/m1/s1.
What are the key properties of 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 328.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-3-hydroxy-1-(oxan-4-yl)propyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 97308345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).