4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile

C10H9F3N2 — CID 124518543

IUPAC4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
SMILESN#Cc1ccc([C@@H](N)CC(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2/c11-10(12,13)5-9(15)8-3-1-7(6-14)2-4-8/h1-4,9H,5,15H2/t9-/m0/s1
InChIKeyONLNFAILJGPUGB-VIFPVBQESA-N
MW214.19 g/mol
LogP2.51
Rot. Bonds2

About 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile

4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile (PubChem CID 124518543) has the molecular formula C10H9F3N2 and a molecular weight of 214.19 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
PubChem CID124518543
Molecular FormulaC10H9F3N2
Molecular Weight214.19 g/mol
Exact Mass214.07
IUPAC Name4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile
SMILESN#Cc1ccc([C@@H](N)CC(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2/c11-10(12,13)5-9(15)8-3-1-7(6-14)2-4-8/h1-4,9H,5,15H2/t9-/m0/s1
InChIKeyONLNFAILJGPUGB-VIFPVBQESA-N
XLogP2.51
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-amino-3,3,3-trifluoropropyl)benzonitrile
CID 122174182
4-[(1R)-1-amino-3,3-difluoropropyl]benzonitrile
CID 131626102
4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
CID 171217694
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
1-(4-ethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 43197123
(1R)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103693878
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
4-(1-amino-2-trimethylsilylethyl)benzonitrile
CID 67325387
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171238873
4-(1-amino-2,2-difluoroethyl)benzonitrile
CID 130062082
(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171227274

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile?
The IUPAC name of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile (CID 124518543) is 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile.
What is the SMILES notation for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile?
The canonical SMILES for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile is N#Cc1ccc([C@@H](N)CC(F)(F)F)cc1.
What is the InChIKey of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile?
The InChIKey is ONLNFAILJGPUGB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9F3N2/c11-10(12,13)5-9(15)8-3-1-7(6-14)2-4-8/h1-4,9H,5,15H2/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile?
4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile has a molecular weight of 214.19 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3,3,3-trifluoropropyl]benzonitrile is sourced from PubChem (CID 124518543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).