N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide

C14H18ClF3N2O — CID 109012899

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
SMILESCC(C)CNCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O/c1-9(2)8-19-6-5-13(21)20-12-4-3-10(15)7-11(12)14(16,17)18/h3-4,7,9,19H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyHJWYTZGFHOOAIM-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.93
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide (PubChem CID 109012899) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
PubChem CID109012899
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide
SMILESCC(C)CNCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C14H18ClF3N2O/c1-9(2)8-19-6-5-13(21)20-12-4-3-10(15)7-11(12)14(16,17)18/h3-4,7,9,19H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyHJWYTZGFHOOAIM-UHFFFAOYSA-N
XLogP3.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-3-(2-methylpropylamino)propanamide
CID 109012904
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,4-difluoroanilino)propanamide
CID 109042579
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylanilino)propanamide
CID 109034313
4-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 81070111
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(dipropylamino)propanamide
CID 109033185
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluoroanilino)propanamide
CID 109042072
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915256

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide (CID 109012899) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide is CC(C)CNCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide?
The InChIKey is HJWYTZGFHOOAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-9(2)8-19-6-5-13(21)20-12-4-3-10(15)7-11(12)14(16,17)18/h3-4,7,9,19H,5-6,8H2,1-2H3,(H,20,21).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide has a molecular weight of 322.76 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropylamino)propanamide is sourced from PubChem (CID 109012899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).