4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile

C14H10BrFN2 — CID 28581246

IUPAC4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrFN2/c15-12-2-1-3-13(7-12)18-9-11-5-4-10(8-17)6-14(11)16/h1-7,18H,9H2
InChIKeyZVJOUCQFKXWCRF-UHFFFAOYSA-N
MW305.15 g/mol
LogP4.07
Rot. Bonds3

About 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile

4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile (PubChem CID 28581246) has the molecular formula C14H10BrFN2 and a molecular weight of 305.15 g/mol. Its IUPAC name is 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile
PubChem CID28581246
Molecular FormulaC14H10BrFN2
Molecular Weight305.15 g/mol
Exact Mass304.00
IUPAC Name4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CNc2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrFN2/c15-12-2-1-3-13(7-12)18-9-11-5-4-10(8-17)6-14(11)16/h1-7,18H,9H2
InChIKeyZVJOUCQFKXWCRF-UHFFFAOYSA-N
XLogP4.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile (CID 28581246) is 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile is N#Cc1ccc(CNc2cccc(Br)c2)c(F)c1.
What is the InChIKey of 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is ZVJOUCQFKXWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2/c15-12-2-1-3-13(7-12)18-9-11-5-4-10(8-17)6-14(11)16/h1-7,18H,9H2.
What are the key properties of 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile?
4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile has a molecular weight of 305.15 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromoanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 28581246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).