4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide

C17H22BrF3N2O — CID 170551190

IUPAC4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(CN)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H22BrF3N2O/c1-23(16(24)13-4-2-11(10-22)3-5-13)15(17(19,20)21)12-6-8-14(18)9-7-12/h6-9,11,13,15H,2-5,10,22H2,1H3/t11?,13?,15-/m0/s1
InChIKeyROZFNUUNGSSNPP-HGMXIMQMSA-N
MW407.27 g/mol
LogP4.28
Rot. Bonds4

About 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide

4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 170551190) has the molecular formula C17H22BrF3N2O and a molecular weight of 407.27 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID170551190
Molecular FormulaC17H22BrF3N2O
Molecular Weight407.27 g/mol
Exact Mass406.09
IUPAC Name4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
SMILESCN(C(=O)C1CCC(CN)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H22BrF3N2O/c1-23(16(24)13-4-2-11(10-22)3-5-13)15(17(19,20)21)12-6-8-14(18)9-7-12/h6-9,11,13,15H,2-5,10,22H2,1H3/t11?,13?,15-/m0/s1
InChIKeyROZFNUUNGSSNPP-HGMXIMQMSA-N
XLogP4.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

(2S)-2-{[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino}-N-(cyanomethyl)-4-methylpentanamide
CID 10237771
N2-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-(cyanomethyl)-L-leucinamide
CID 10287617
N-Benzyl-2-(4-bromo-phenyl)-acetamide
CID 670038
(2S,3S)-3-(4-bromophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895802
N-(1-Benzyl-piperidin-4-yl)-2-(3-bromo-phenyl)-acetamide
CID 10023073
2-(4-bromophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 821124
4-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2903019
2-(4-bromophenyl)-N-cyclohexylacetamide
CID 842496
N-[3-[benzyl(methyl)amino]propyl]-4-bromobenzamide
CID 9049339
2-(3-Bromo-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9887523
(2S,3S)-2-amino-3-(4-bromophenyl)-1-((S)-3-fluoropyrrolidin-1-yl)butan-1-one
CID 10087948
N-[3-(benzylmethylamino)propyl]-4-bromo-2-fluorobenzamide
CID 41307231

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide (CID 170551190) is 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide is CN(C(=O)C1CCC(CN)CC1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is ROZFNUUNGSSNPP-HGMXIMQMSA-N. The full InChI is InChI=1S/C17H22BrF3N2O/c1-23(16(24)13-4-2-11(10-22)3-5-13)15(17(19,20)21)12-6-8-14(18)9-7-12/h6-9,11,13,15H,2-5,10,22H2,1H3/t11?,13?,15-/m0/s1.
What are the key properties of 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 407.27 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 170551190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).