(2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one

C19H26F3NO — CID 171576155

IUPAC(2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESC=CCN(C(C)C)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)C
InChIInChI=1S/C19H26F3NO/c1-6-11-23(14(4)5)17(18(24)13(2)3)12-15-7-9-16(10-8-15)19(20,21)22/h6-10,13-14,17H,1,11-12H2,2-5H3/t17-/m0/s1
InChIKeyLZGIOSGPHMLINH-KRWDZBQOSA-N
MW341.42 g/mol
LogP4.74
Rot. Bonds8

About (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one

(2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 171576155) has the molecular formula C19H26F3NO and a molecular weight of 341.42 g/mol. Its IUPAC name is (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name(2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID171576155
Molecular FormulaC19H26F3NO
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name(2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one
SMILESC=CCN(C(C)C)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)C
InChIInChI=1S/C19H26F3NO/c1-6-11-23(14(4)5)17(18(24)13(2)3)12-15-7-9-16(10-8-15)19(20,21)22/h6-10,13-14,17H,1,11-12H2,2-5H3/t17-/m0/s1
InChIKeyLZGIOSGPHMLINH-KRWDZBQOSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
N-prop-2-enyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentan-2-amine
CID 154621376
(2R)-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 66767433
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55462086
2-bromo-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 62394805
4-methyl-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-amine
CID 105004659
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one (CID 171576155) is (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one is C=CCN(C(C)C)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)C.
What is the InChIKey of (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is LZGIOSGPHMLINH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26F3NO/c1-6-11-23(14(4)5)17(18(24)13(2)3)12-15-7-9-16(10-8-15)19(20,21)22/h6-10,13-14,17H,1,11-12H2,2-5H3/t17-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one?
(2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 341.42 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[propan-2-yl(prop-2-enyl)amino]-1-[4-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 171576155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).