1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile

C14H14BrF3N2 — CID 64759451

IUPAC1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(Nc2ccccc2Br)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H14BrF3N2/c15-11-5-1-2-6-12(11)20-13(9-19)7-3-4-10(8-13)14(16,17)18/h1-2,5-6,10,20H,3-4,7-8H2
InChIKeyOELXHYDMKZHVOG-UHFFFAOYSA-N
MW347.18 g/mol
LogP4.88
Rot. Bonds2

About 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64759451) has the molecular formula C14H14BrF3N2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64759451
Molecular FormulaC14H14BrF3N2
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(Nc2ccccc2Br)CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H14BrF3N2/c15-11-5-1-2-6-12(11)20-13(9-19)7-3-4-10(8-13)14(16,17)18/h1-2,5-6,10,20H,3-4,7-8H2
InChIKeyOELXHYDMKZHVOG-UHFFFAOYSA-N
XLogP4.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromoanilino)-3-methylcyclopentane-1-carbonitrile
CID 64515205
4-(2-bromoanilino)piperidine-4-carbonitrile
CID 61244841
1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carbonitrile
CID 64751479
3-(2-bromoanilino)-8-methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 54887403
4-(2-bromoanilino)thiane-4-carbonitrile
CID 61317585
1-(2-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile
CID 80704969
1-(2-bromoanilino)-2,3-dimethylcyclohexane-1-carbonitrile
CID 64754732
1-(propylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64758428
3-cyclopropyl-1-(2-methylanilino)cyclohexane-1-carbonitrile
CID 64625230
1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
CID 106872841
1-[(2-bromophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 64758604
1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64755334

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64759451) is 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile is N#CC1(Nc2ccccc2Br)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is OELXHYDMKZHVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2/c15-11-5-1-2-6-12(11)20-13(9-19)7-3-4-10(8-13)14(16,17)18/h1-2,5-6,10,20H,3-4,7-8H2.
What are the key properties of 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 347.18 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64759451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).