(2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide

C22H19BrF4N2O3 — CID 172618199

IUPAC(2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
SMILESN#Cc1cc([C@@H]2CCCCC2C(=O)O)ccc1Br.O=CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H14BrNO2.C8H5F4NO/c15-13-6-5-9(7-10(13)8-16)11-3-1-2-4-12(11)14(17)18;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h5-7,11-12H,1-4H2,(H,17,18);1-4H,(H,13,14)/t11-,12?;/m0./s1
InChIKeyDWAZMTYXQZFULU-YLIVSKOQSA-N
MW515.30 g/mol
LogP6.09
Rot. Bonds4

About (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide

(2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide (PubChem CID 172618199) has the molecular formula C22H19BrF4N2O3 and a molecular weight of 515.30 g/mol. Its IUPAC name is (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound Name(2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
PubChem CID172618199
Molecular FormulaC22H19BrF4N2O3
Molecular Weight515.30 g/mol
Exact Mass514.05
IUPAC Name(2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
SMILESN#Cc1cc([C@@H]2CCCCC2C(=O)O)ccc1Br.O=CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C14H14BrNO2.C8H5F4NO/c15-13-6-5-9(7-10(13)8-16)11-3-1-2-4-12(11)14(17)18;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h5-7,11-12H,1-4H2,(H,17,18);1-4H,(H,13,14)/t11-,12?;/m0./s1
InChIKeyDWAZMTYXQZFULU-YLIVSKOQSA-N
XLogP6.09
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.30
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618274
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
trans-(1R,2R)-2-[4-(3-fluoro-4-formamidophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 87415672
3-[4-(4-cyanothiophen-3-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618586
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
CID 172618329
trans-(1S,2S)-2-[2-cyano-4-(trifluoromethyl)anilino]cyclopentane-1-carboxamide
CID 97236999
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-(3-hydroxy-3-methylbut-1-ynyl)-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618678
3-[4-(4-cyano-3-pyridinyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618118
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
3-[3-bromo-4-(trifluoromethyl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172617692
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 172618552

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
The IUPAC name of (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide (CID 172618199) is (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide is N#Cc1cc([C@@H]2CCCCC2C(=O)O)ccc1Br.O=CNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
The InChIKey is DWAZMTYXQZFULU-YLIVSKOQSA-N. The full InChI is InChI=1S/C14H14BrNO2.C8H5F4NO/c15-13-6-5-9(7-10(13)8-16)11-3-1-2-4-12(11)14(17)18;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h5-7,11-12H,1-4H2,(H,17,18);1-4H,(H,13,14)/t11-,12?;/m0./s1.
What are the key properties of (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
(2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide has a molecular weight of 515.30 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromo-3-cyanophenyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 172618199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).