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

C15H17BrF3NO2 — CID 163259774

IUPACN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C1CCC(O)CC1
InChIInChI=1S/C15H17BrF3NO2/c16-11-5-1-9(2-6-11)13(15(17,18)19)20-14(22)10-3-7-12(21)8-4-10/h1-2,5-6,10,12-13,21H,3-4,7-8H2,(H,20,22)/t10?,12?,13-/m0/s1
InChIKeyUJCQDAQAFBYWRX-GDKBPFBDSA-N
MW380.20 g/mol
LogP3.72
Rot. Bonds3

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

N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 163259774) has the molecular formula C15H17BrF3NO2 and a molecular weight of 380.20 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID163259774
Molecular FormulaC15H17BrF3NO2
Molecular Weight380.20 g/mol
Exact Mass379.04
IUPAC NameN-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide
SMILESO=C(N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C1CCC(O)CC1
InChIInChI=1S/C15H17BrF3NO2/c16-11-5-1-9(2-6-11)13(15(17,18)19)20-14(22)10-3-7-12(21)8-4-10/h1-2,5-6,10,12-13,21H,3-4,7-8H2,(H,20,22)/t10?,12?,13-/m0/s1
InChIKeyUJCQDAQAFBYWRX-GDKBPFBDSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide (CID 163259774) is N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide is O=C(N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C1CCC(O)CC1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is UJCQDAQAFBYWRX-GDKBPFBDSA-N. The full InChI is InChI=1S/C15H17BrF3NO2/c16-11-5-1-9(2-6-11)13(15(17,18)19)20-14(22)10-3-7-12(21)8-4-10/h1-2,5-6,10,12-13,21H,3-4,7-8H2,(H,20,22)/t10?,12?,13-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide?
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 380.20 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 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-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 163259774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).