4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride

C15H19BrClF3N2O — CID 175476430

IUPAC4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCC(C(=O)NC(F)(c2ccc(Br)cc2)C(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O.ClH/c16-11-5-3-10(4-6-11)15(19,14(17)18)21-13(22)9-1-7-12(20)8-2-9;/h3-6,9,12,14H,1-2,7-8,20H2,(H,21,22);1H
InChIKeyHECPTFSSKKGYIN-UHFFFAOYSA-N
MW415.68 g/mol
LogP3.89
Rot. Bonds4

About 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride

4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 175476430) has the molecular formula C15H19BrClF3N2O and a molecular weight of 415.68 g/mol. Its IUPAC name is 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID175476430
Molecular FormulaC15H19BrClF3N2O
Molecular Weight415.68 g/mol
Exact Mass414.03
IUPAC Name4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCC(C(=O)NC(F)(c2ccc(Br)cc2)C(F)F)CC1
InChIInChI=1S/C15H18BrF3N2O.ClH/c16-11-5-3-10(4-6-11)15(19,14(17)18)21-13(22)9-1-7-12(20)8-2-9;/h3-6,9,12,14H,1-2,7-8,20H2,(H,21,22);1H
InChIKeyHECPTFSSKKGYIN-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.68
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(4-bromophenyl)-1,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 175476390
4-(aminomethyl)-N-[2-(4-bromophenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 79511570
4-amino-N-[(1S)-1-(3-bromophenyl)ethyl]cyclohexane-1-carboxamide
CID 81376555
4-amino-N-tert-butylcyclohexane-1-carboxamide;hydrochloride
CID 91668524
4-amino-N-(3,3,3-trifluoro-2-hydroxypropyl)cyclohexane-1-carboxamide
CID 103795776
2-amino-N-[2-(4-bromophenyl)propan-2-yl]cyclohexane-1-carboxamide
CID 64822736
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119702505
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclohexane-1-carboxamide
CID 115150582
3-amino-N-[1-(4-bromophenyl)propan-2-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119734872
N-[2-(4-bromophenyl)propan-2-yl]-2,2,3,3-tetrafluoropropanamide
CID 103732827
N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 175476429
3-amino-N-[(4-bromophenyl)methyl]cyclopentane-1-carboxamide
CID 66030877

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride (CID 175476430) is 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NC1CCC(C(=O)NC(F)(c2ccc(Br)cc2)C(F)F)CC1.
What is the InChIKey of 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is HECPTFSSKKGYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O.ClH/c16-11-5-3-10(4-6-11)15(19,14(17)18)21-13(22)9-1-7-12(20)8-2-9;/h3-6,9,12,14H,1-2,7-8,20H2,(H,21,22);1H.
What are the key properties of 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride?
4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 415.68 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 175476430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).