4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane

C17H24F3NO — CID 143607227

IUPAC4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane
SMILESCC.CC(=O)C(CNCC1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO.C2H6/c1-10(20)14(9-19-8-11-2-3-11)12-4-6-13(7-5-12)15(16,17)18;1-2/h4-7,11,14,19H,2-3,8-9H2,1H3;1-2H3
InChIKeyNSMNWKOPXFHXPR-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.40
Rot. Bonds6

About 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane

4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane (PubChem CID 143607227) has the molecular formula C17H24F3NO and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane
PubChem CID143607227
Molecular FormulaC17H24F3NO
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane
SMILESCC.CC(=O)C(CNCC1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO.C2H6/c1-10(20)14(9-19-8-11-2-3-11)12-4-6-13(7-5-12)15(16,17)18;1-2/h4-7,11,14,19H,2-3,8-9H2,1H3;1-2H3
InChIKeyNSMNWKOPXFHXPR-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
2-(cyclobutylmethylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60901206
(2S)-1-(cyclopropylmethylamino)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 59671083
(2S)-3-(cyclopropylmethylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]propan-1-one
CID 143607181
methyl 2-(cyclopropylmethylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 61002805
N-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]propane-2-sulfonamide
CID 70939187
N-(cyclopropylmethyl)-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65385455
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 119623905
(2S)-1-(oxan-4-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 162561663
N-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)benzamide
CID 106124320
3-(4-chlorophenyl)-4-(2-fluoroethylamino)butan-2-one;ethane
CID 143607405
1-(propan-2-ylamino)-2-[4-(trifluoromethyl)phenyl]pentan-3-one
CID 71123849

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane?
The IUPAC name of 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane (CID 143607227) is 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane.
What is the SMILES notation for 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane?
The canonical SMILES for 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane is CC.CC(=O)C(CNCC1CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane?
The InChIKey is NSMNWKOPXFHXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO.C2H6/c1-10(20)14(9-19-8-11-2-3-11)12-4-6-13(7-5-12)15(16,17)18;1-2/h4-7,11,14,19H,2-3,8-9H2,1H3;1-2H3.
What are the key properties of 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane?
4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane has a molecular weight of 315.38 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylamino)-3-[4-(trifluoromethyl)phenyl]butan-2-one;ethane is sourced from PubChem (CID 143607227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).