3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide

C14H18F3N3O — CID 61106090

IUPAC3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C14H18F3N3O/c1-8(9-2-3-9)20(7-14(15,16)17)13(21)10-4-11(18)6-12(19)5-10/h4-6,8-9H,2-3,7,18-19H2,1H3
InChIKeyDEGVRTSCALSKQY-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.65
Rot. Bonds4

About 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide

3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 61106090) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID61106090
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C1CC1)N(CC(F)(F)F)C(=O)c1cc(N)cc(N)c1
InChIInChI=1S/C14H18F3N3O/c1-8(9-2-3-9)20(7-14(15,16)17)13(21)10-4-11(18)6-12(19)5-10/h4-6,8-9H,2-3,7,18-19H2,1H3
InChIKeyDEGVRTSCALSKQY-UHFFFAOYSA-N
XLogP2.65
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.65
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-N-(1-cyclopropylethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60939378
N-(1-cyclopropylethyl)-4-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 60715950
N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 42915108
3-bromo-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60629074
2-amino-4-chloro-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 61106833
2-amino-N-(1-cyclopropylethyl)-4-fluoro-N-(2,2,2-trifluoroethyl)benzamide
CID 63110222
N-(1-cyclopropylethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-3-carboxamide
CID 60716731
N-[(1R)-1-cyclopropylethyl]-6-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 95280380
N-(1-cyclopropylethyl)-2,3-difluoro-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 105380482
N-(1-cyclopropylethyl)-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 60717510
2-bromo-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 60629066
N-[(1S)-1-cyclopropylethyl]-4-fluoro-N-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide
CID 8834857

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 61106090) is 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide is CC(C1CC1)N(CC(F)(F)F)C(=O)c1cc(N)cc(N)c1.
What is the InChIKey of 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is DEGVRTSCALSKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-8(9-2-3-9)20(7-14(15,16)17)13(21)10-4-11(18)6-12(19)5-10/h4-6,8-9H,2-3,7,18-19H2,1H3.
What are the key properties of 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide?
3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 301.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-(1-cyclopropylethyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 61106090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).