N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide

C21H19BrF3NO — CID 139114380

IUPACN-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H](c1cccc(Br)c1)[C@@H]1CCCC=C1c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H19BrF3NO/c22-16-10-6-9-15(13-16)19(26-20(27)21(23,24)25)18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-3,6-11,13,18-19H,4-5,12H2,(H,26,27)/t18-,19+/m1/s1
InChIKeyCOWFXQAIUJJNAN-MOPGFXCFSA-N
MW438.29 g/mol
LogP6.05
Rot. Bonds4

About N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide

N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 139114380) has the molecular formula C21H19BrF3NO and a molecular weight of 438.29 g/mol. Its IUPAC name is N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID139114380
Molecular FormulaC21H19BrF3NO
Molecular Weight438.29 g/mol
Exact Mass437.06
IUPAC NameN-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H](c1cccc(Br)c1)[C@@H]1CCCC=C1c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H19BrF3NO/c22-16-10-6-9-15(13-16)19(26-20(27)21(23,24)25)18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-3,6-11,13,18-19H,4-5,12H2,(H,26,27)/t18-,19+/m1/s1
InChIKeyCOWFXQAIUJJNAN-MOPGFXCFSA-N
XLogP6.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.29
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1-Benzyl-piperidin-4-yl)-2-(3-bromo-phenyl)-acetamide
CID 10023073
2-(3-Bromo-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9887523
3-(3-bromophenyl)-N-(1-phenylpropyl)acrylamide
CID 5717543
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57397726
3-(4-bromophenyl)-N-(1-phenylethyl)acrylamide
CID 5736998
N-(1-benzyl-4-piperidinyl)-3-(3-bromophenyl)acrylamide
CID 5798633
3-(4-bromophenyl)-N-[1-(4-ethylphenyl)ethyl]acrylamide
CID 6021102
N-benzhydryl-2,2,2-trifluoroacetamide
CID 870972
N-[1-(3-bromophenyl)propyl]acetamide
CID 2834229
N-[(3,5-dibromophenyl)methyl]-3-(4-fluorophenyl)-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 10437010
N-(3-bromobenzyl)acetamide
CID 12175281
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3-bromophenyl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 44413073

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide (CID 139114380) is N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide is O=C(N[C@@H](c1cccc(Br)c1)[C@@H]1CCCC=C1c1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is COWFXQAIUJJNAN-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H19BrF3NO/c22-16-10-6-9-15(13-16)19(26-20(27)21(23,24)25)18-12-5-4-11-17(18)14-7-2-1-3-8-14/h1-3,6-11,13,18-19H,4-5,12H2,(H,26,27)/t18-,19+/m1/s1.
What are the key properties of N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide?
N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 438.29 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(3-bromophenyl)-[(1R)-2-phenylcyclohex-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 139114380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).