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

C16H19BrF3NO2 — CID 163259793

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C16H19BrF3NO2/c1-23-13-8-4-11(5-9-13)15(22)21-14(16(18,19)20)10-2-6-12(17)7-3-10/h2-3,6-7,11,13-14H,4-5,8-9H2,1H3,(H,21,22)/t11?,13?,14-/m0/s1
InChIKeyYEMTVSPHVRLSMY-UBHUBRDASA-N
MW394.23 g/mol
LogP4.37
Rot. Bonds4

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

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide (PubChem CID 163259793) has the molecular formula C16H19BrF3NO2 and a molecular weight of 394.23 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide
PubChem CID163259793
Molecular FormulaC16H19BrF3NO2
Molecular Weight394.23 g/mol
Exact Mass393.06
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide
SMILESCOC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C16H19BrF3NO2/c1-23-13-8-4-11(5-9-13)15(22)21-14(16(18,19)20)10-2-6-12(17)7-3-10/h2-3,6-7,11,13-14H,4-5,8-9H2,1H3,(H,21,22)/t11?,13?,14-/m0/s1
InChIKeyYEMTVSPHVRLSMY-UBHUBRDASA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 4-acetamido-4-(4-bromophenyl)-2,2-difluorobutanoate
CID 162415540
methyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]carbamate
CID 163259745
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[tert-butyl(dimethyl)silyl]oxycyclohexane-1-carboxamide
CID 163259766
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide
CID 163259774
tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]methyl]carbamate
CID 163259775
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 163259777
4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
CID 163259805
tert-butyl N-[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]carbamoyl]cyclohexyl]carbamate
CID 163259806
tert-butyl N-[[4-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl]methyl]carbamate
CID 163259816
4-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
CID 170551190
4-acetamido-N-[1-(4-bromophenyl)-1,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
CID 175476410
[4-[[1-(4-Bromophenyl)-1,2,2-trifluoroethyl]-methylcarbamoyl]cyclohexyl] carbamate
CID 175476423

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide (CID 163259793) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide is COC1CCC(C(=O)N[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide?
The InChIKey is YEMTVSPHVRLSMY-UBHUBRDASA-N. The full InChI is InChI=1S/C16H19BrF3NO2/c1-23-13-8-4-11(5-9-13)15(22)21-14(16(18,19)20)10-2-6-12(17)7-3-10/h2-3,6-7,11,13-14H,4-5,8-9H2,1H3,(H,21,22)/t11?,13?,14-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide has a molecular weight of 394.23 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 163259793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).