3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide

C16H21F6N3O — CID 11668137

IUPAC3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)CCNc1ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc1N
InChIInChI=1S/C16H21F6N3O/c1-10(2)5-6-24-13-4-3-11(7-12(13)23)14(26)25(8-15(17,18)19)9-16(20,21)22/h3-4,7,10,24H,5-6,8-9,23H2,1-2H3
InChIKeyGJKIQEHDDXDBLW-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.29
Rot. Bonds7

About 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide

3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide (PubChem CID 11668137) has the molecular formula C16H21F6N3O and a molecular weight of 385.35 g/mol. Its IUPAC name is 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
PubChem CID11668137
Molecular FormulaC16H21F6N3O
Molecular Weight385.35 g/mol
Exact Mass385.16
IUPAC Name3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)CCNc1ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc1N
InChIInChI=1S/C16H21F6N3O/c1-10(2)5-6-24-13-4-3-11(7-12(13)23)14(26)25(8-15(17,18)19)9-16(20,21)22/h3-4,7,10,24H,5-6,8-9,23H2,1-2H3
InChIKeyGJKIQEHDDXDBLW-UHFFFAOYSA-N
XLogP4.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
3-amino-4-methoxy-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 61109632
3-amino-4-(oxan-4-ylmethylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 86612462
[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
4-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 18334758
3-amino-N-ethyl-4-(5-methylhexylamino)benzamide
CID 82999486
3-amino-4-chloro-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55006686
3-amino-4-methyl-N,N-bis(3-methylbutyl)benzamide
CID 60939470
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
3-amino-4-[1-(dimethylamino)propan-2-ylamino]-N,N-diethylbenzamide
CID 22181380
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 82989662
3-amino-N-ethyl-4-[2-(3-methylbutoxy)ethylamino]benzamide
CID 82990131

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide (CID 11668137) is 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide is CC(C)CCNc1ccc(C(=O)N(CC(F)(F)F)CC(F)(F)F)cc1N.
What is the InChIKey of 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
The InChIKey is GJKIQEHDDXDBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F6N3O/c1-10(2)5-6-24-13-4-3-11(7-12(13)23)14(26)25(8-15(17,18)19)9-16(20,21)22/h3-4,7,10,24H,5-6,8-9,23H2,1-2H3.
What are the key properties of 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide?
3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide has a molecular weight of 385.35 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methylbutylamino)-N,N-bis(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 11668137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).