1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene

C13H17F3 — CID 162611871

IUPAC1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
SMILESCC[C@H](C)[C@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3/c1-4-9(2)10(3)11-5-7-12(8-6-11)13(14,15)16/h5-10H,4H2,1-3H3/t9-,10-/m0/s1
InChIKeyQNPDGTDEKAIWJA-UWVGGRQHSA-N
MW230.27 g/mol
LogP4.86
Rot. Bonds3

About 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene

1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene (PubChem CID 162611871) has the molecular formula C13H17F3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
PubChem CID162611871
Molecular FormulaC13H17F3
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
SMILESCC[C@H](C)[C@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3/c1-4-9(2)10(3)11-5-7-12(8-6-11)13(14,15)16/h5-10H,4H2,1-3H3/t9-,10-/m0/s1
InChIKeyQNPDGTDEKAIWJA-UWVGGRQHSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
(1S)-2-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-amine
CID 171231162
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
N-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]butan-2-amine
CID 143698340
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
N-ethyl-2-[4-(trifluoromethyl)phenyl]hexan-3-amine
CID 83051217
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171304266
CID 155684940
CID 155684940

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene (CID 162611871) is 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene is CC[C@H](C)[C@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene?
The InChIKey is QNPDGTDEKAIWJA-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17F3/c1-4-9(2)10(3)11-5-7-12(8-6-11)13(14,15)16/h5-10H,4H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene?
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene has a molecular weight of 230.27 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 162611871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).