(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one

C14H18F3NO — CID 148776876

IUPAC(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)[C@H](Cc1ccccc1C(F)(F)F)NC(C)C
InChIInChI=1S/C14H18F3NO/c1-9(2)18-13(10(3)19)8-11-6-4-5-7-12(11)14(15,16)17/h4-7,9,13,18H,8H2,1-3H3/t13-/m0/s1
InChIKeyOJNQTRULWAJUDP-ZDUSSCGKSA-N
MW273.30 g/mol
LogP3.20
Rot. Bonds5

About (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one

(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 148776876) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one
PubChem CID148776876
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)[C@H](Cc1ccccc1C(F)(F)F)NC(C)C
InChIInChI=1S/C14H18F3NO/c1-9(2)18-13(10(3)19)8-11-6-4-5-7-12(11)14(15,16)17/h4-7,9,13,18H,8H2,1-3H3/t13-/m0/s1
InChIKeyOJNQTRULWAJUDP-ZDUSSCGKSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[1-amino-1-oxo-3-[2-(trifluoromethyl)phenyl]propan-2-yl]-4-methylpentanamide
CID 174903209
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
2-sulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 107028778
1-[2-(trifluoromethyl)phenyl]butane-2,3-diol
CID 175401448
(2S)-N-ethyl-1-[2-(trifluoromethyl)phenyl]propan-2-amine
CID 95029864
(2S)-2-amino-3-[4-phenyl-3-(trifluoromethyl)phenyl]-N-propan-2-ylpropanamide
CID 126622264
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 172569317
(2R)-2-[[2-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 51690870
2-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenoxy]butanoic acid
CID 63041584
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one (CID 148776876) is (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one is CC(=O)[C@H](Cc1ccccc1C(F)(F)F)NC(C)C.
What is the InChIKey of (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is OJNQTRULWAJUDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-9(2)18-13(10(3)19)8-11-6-4-5-7-12(11)14(15,16)17/h4-7,9,13,18H,8H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one?
(3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 273.30 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(propan-2-ylamino)-4-[2-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 148776876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).