2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile

C14H16BrFN2 — CID 104777727

IUPAC2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFN2/c15-12-8-11(6-7-13(12)16)18-14-5-3-1-2-4-10(14)9-17/h6-8,10,14,18H,1-5H2
InChIKeyBPMLDOGWKDKYIH-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.47
Rot. Bonds2

About 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile

2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile (PubChem CID 104777727) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile
PubChem CID104777727
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFN2/c15-12-8-11(6-7-13(12)16)18-14-5-3-1-2-4-10(14)9-17/h6-8,10,14,18H,1-5H2
InChIKeyBPMLDOGWKDKYIH-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile
CID 83107962
3-bromo-4-fluoro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 104775706
2-(3-chloroanilino)cycloheptane-1-carbonitrile
CID 62743508
2-(3,4,5-trifluoroanilino)cyclopentane-1-carbonitrile
CID 62810465
2-(2,3,5,6-tetrafluoroanilino)cycloheptane-1-carbonitrile
CID 107644498
2-anilinocycloheptane-1-carbonitrile
CID 62741640
2-(4-bromo-2,6-difluoroanilino)cyclopentane-1-carbonitrile
CID 65467072
4-[(2-cyanocyclopentyl)amino]benzene-1,2-dicarbonitrile
CID 114001765
2-anilinocyclohexane-1-carbonitrile
CID 62741639
2-[4-(cyanomethyl)anilino]cycloheptane-1-carbonitrile
CID 62743000
2-(4-methoxyanilino)cycloheptane-1-carbonitrile
CID 55114320
2-(1,3-benzothiazol-6-ylamino)cyclohexane-1-carbonitrile
CID 107804874

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile (CID 104777727) is 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1Nc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile?
The InChIKey is BPMLDOGWKDKYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c15-12-8-11(6-7-13(12)16)18-14-5-3-1-2-4-10(14)9-17/h6-8,10,14,18H,1-5H2.
What are the key properties of 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile?
2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile has a molecular weight of 311.20 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 104777727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).