4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile

C12H13F3N2 — CID 69236124

IUPAC4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H](C)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-3-8(2)17-10-5-4-9(7-16)11(6-10)12(13,14)15/h4-6,8,17H,3H2,1-2H3/t8-/m0/s1
InChIKeyPWUVHGJXVZNBHT-QMMMGPOBSA-N
MW242.24 g/mol
LogP3.79
Rot. Bonds3

About 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 69236124) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID69236124
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCC[C@H](C)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H13F3N2/c1-3-8(2)17-10-5-4-9(7-16)11(6-10)12(13,14)15/h4-6,8,17H,3H2,1-2H3/t8-/m0/s1
InChIKeyPWUVHGJXVZNBHT-QMMMGPOBSA-N
XLogP3.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
4-(1-pyrazol-1-ylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 61461152
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103269916
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
5-(1-methylsulfanylpropan-2-ylamino)-2-(trifluoromethyl)benzonitrile
CID 113459938
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583939
4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile
CID 62844579
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 69236124) is 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is CC[C@H](C)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PWUVHGJXVZNBHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13F3N2/c1-3-8(2)17-10-5-4-9(7-16)11(6-10)12(13,14)15/h4-6,8,17H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 242.24 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69236124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).