1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

C14H14BrF3N2 — CID 64755334

IUPAC1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3N2/c15-11-2-1-3-12(8-11)20-13(9-19)6-4-10(5-7-13)14(16,17)18/h1-3,8,10,20H,4-7H2
InChIKeyZVRIUZDYCNFMFT-UHFFFAOYSA-N
MW347.18 g/mol
LogP4.88
Rot. Bonds2

About 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64755334) has the molecular formula C14H14BrF3N2 and a molecular weight of 347.18 g/mol. Its IUPAC name is 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64755334
Molecular FormulaC14H14BrF3N2
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3N2/c15-11-2-1-3-12(8-11)20-13(9-19)6-4-10(5-7-13)14(16,17)18/h1-3,8,10,20H,4-7H2
InChIKeyZVRIUZDYCNFMFT-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-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
CID 63464918
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 64755712
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
CID 65075835
1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
CID 54887114
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64753909
1-(3-methoxyanilino)-4-methylcyclohexane-1-carbonitrile
CID 54887163
1-(3-chloroanilino)-4-propylcycloheptane-1-carbonitrile
CID 65088959
1-(2-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64759451
1-cyclopropyl-3-(3-fluoroanilino)pyrrolidine-3-carbonitrile
CID 55139666

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64755334) is 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is N#CC1(Nc2cccc(Br)c2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is ZVRIUZDYCNFMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2/c15-11-2-1-3-12(8-11)20-13(9-19)6-4-10(5-7-13)14(16,17)18/h1-3,8,10,20H,4-7H2.
What are the key properties of 1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(3-bromoanilino)-4-(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-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64755334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).