2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile

C14H18BrFN2 — CID 170032118

IUPAC2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile
SMILESCCCC(CCC)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H18BrFN2/c1-3-5-11(6-4-2)18-12-8-7-10(9-17)13(15)14(12)16/h7-8,11,18H,3-6H2,1-2H3
InChIKeyKVSYSUPWTLOOMH-UHFFFAOYSA-N
MW313.21 g/mol
LogP4.84
Rot. Bonds6

About 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile

2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile (PubChem CID 170032118) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile
PubChem CID170032118
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile
SMILESCCCC(CCC)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H18BrFN2/c1-3-5-11(6-4-2)18-12-8-7-10(9-17)13(15)14(12)16/h7-8,11,18H,3-6H2,1-2H3
InChIKeyKVSYSUPWTLOOMH-UHFFFAOYSA-N
XLogP4.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile (CID 170032118) is 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile is CCCC(CCC)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile?
The InChIKey is KVSYSUPWTLOOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-3-5-11(6-4-2)18-12-8-7-10(9-17)13(15)14(12)16/h7-8,11,18H,3-6H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(heptan-4-ylamino)benzonitrile has a molecular weight of 313.21 g/mol, XLogP of 4.84, 6 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-(heptan-4-ylamino)benzonitrile is sourced from PubChem (CID 170032118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).