2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile

C14H16BrFN2 — CID 107533700

IUPAC2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(Br)c2F)CCCC1
InChIInChI=1S/C14H16BrFN2/c1-14(6-2-3-7-14)9-18-11-5-4-10(8-17)12(15)13(11)16/h4-5,18H,2-3,6-7,9H2,1H3
InChIKeyHISIGEAONPDCAH-UHFFFAOYSA-N
MW311.20 g/mol
LogP4.45
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile

2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile (PubChem CID 107533700) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
PubChem CID107533700
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)c(Br)c2F)CCCC1
InChIInChI=1S/C14H16BrFN2/c1-14(6-2-3-7-14)9-18-11-5-4-10(8-17)12(15)13(11)16/h4-5,18H,2-3,6-7,9H2,1H3
InChIKeyHISIGEAONPDCAH-UHFFFAOYSA-N
XLogP4.45
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107933836
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
2-bromo-3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 107534092
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile (CID 107533700) is 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile is CC1(CNc2ccc(C#N)c(Br)c2F)CCCC1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
The InChIKey is HISIGEAONPDCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-14(6-2-3-7-14)9-18-11-5-4-10(8-17)12(15)13(11)16/h4-5,18H,2-3,6-7,9H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile?
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile has a molecular weight of 311.20 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 107533700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).