1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one

C18H26F3NO — CID 143206083

IUPAC1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one
SMILESCCCCCCNc1ccc(C(F)(F)F)c(C(=O)C(C)CC)c1
InChIInChI=1S/C18H26F3NO/c1-4-6-7-8-11-22-14-9-10-16(18(19,20)21)15(12-14)17(23)13(3)5-2/h9-10,12-13,22H,4-8,11H2,1-3H3
InChIKeyNZWPSASOINTAQM-UHFFFAOYSA-N
MW329.41 g/mol
LogP5.93
Rot. Bonds9

About 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one

1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one (PubChem CID 143206083) has the molecular formula C18H26F3NO and a molecular weight of 329.41 g/mol. Its IUPAC name is 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one
PubChem CID143206083
Molecular FormulaC18H26F3NO
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC Name1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one
SMILESCCCCCCNc1ccc(C(F)(F)F)c(C(=O)C(C)CC)c1
InChIInChI=1S/C18H26F3NO/c1-4-6-7-8-11-22-14-9-10-16(18(19,20)21)15(12-14)17(23)13(3)5-2/h9-10,12-13,22H,4-8,11H2,1-3H3
InChIKeyNZWPSASOINTAQM-UHFFFAOYSA-N
XLogP5.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(dipropylamino)-N-hexylpyridine-4-carboxamide;1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 143206082
CID 70563593
CID 70563593
disodium;hydride;4-(octadecylamino)phthalic acid
CID 173436472
N-decyl-5-fluoro-2-(trifluoromethyl)benzamide
CID 91731309
disodium;4-(dodecylamino)phthalate
CID 70562640
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
5-(4,4,4-trifluorobutylamino)-2-(trifluoromethyl)benzoic acid
CID 115522252
N-tetradecyl-2,5-bis(trifluoromethyl)benzamide
CID 91737858
4-(dodecylamino)-2-hydroxybenzoic acid
CID 150878020
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-[4-(hexadecylamino)benzoyl]propanedioic acid
CID 21318755
N-decyl-4-(trifluoromethyl)aniline
CID 63488784

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one (CID 143206083) is 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one is CCCCCCNc1ccc(C(F)(F)F)c(C(=O)C(C)CC)c1.
What is the InChIKey of 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
The InChIKey is NZWPSASOINTAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO/c1-4-6-7-8-11-22-14-9-10-16(18(19,20)21)15(12-14)17(23)13(3)5-2/h9-10,12-13,22H,4-8,11H2,1-3H3.
What are the key properties of 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one?
1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one has a molecular weight of 329.41 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hexylamino)-2-(trifluoromethyl)phenyl]-2-methylbutan-1-one is sourced from PubChem (CID 143206083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).