2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile

C17H16BrFN2 — CID 107533222

IUPAC2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile
SMILESCCCCc1ccc(Nc2ccc(C#N)c(Br)c2F)cc1
InChIInChI=1S/C17H16BrFN2/c1-2-3-4-12-5-8-14(9-6-12)21-15-10-7-13(11-20)16(18)17(15)19/h5-10,21H,2-4H2,1H3
InChIKeyDSZWZWIXDKWJMZ-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.55
Rot. Bonds5

About 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile

2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile (PubChem CID 107533222) has the molecular formula C17H16BrFN2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile
PubChem CID107533222
Molecular FormulaC17H16BrFN2
Molecular Weight347.23 g/mol
Exact Mass346.05
IUPAC Name2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile
SMILESCCCCc1ccc(Nc2ccc(C#N)c(Br)c2F)cc1
InChIInChI=1S/C17H16BrFN2/c1-2-3-4-12-5-8-14(9-6-12)21-15-10-7-13(11-20)16(18)17(15)19/h5-10,21H,2-4H2,1H3
InChIKeyDSZWZWIXDKWJMZ-UHFFFAOYSA-N
XLogP5.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-butylanilino)-5-fluorobenzonitrile
CID 63668868
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976
2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 107533146
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
4-(4-bromoanilino)-2,3-difluorobenzonitrile
CID 107933239
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile (CID 107533222) is 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile is CCCCc1ccc(Nc2ccc(C#N)c(Br)c2F)cc1.
What is the InChIKey of 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile?
The InChIKey is DSZWZWIXDKWJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2/c1-2-3-4-12-5-8-14(9-6-12)21-15-10-7-13(11-20)16(18)17(15)19/h5-10,21H,2-4H2,1H3.
What are the key properties of 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile?
2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile has a molecular weight of 347.23 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 107533222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).