4-bromo-2-fluoro-N-heptan-4-ylaniline

C13H19BrFN — CID 28517550

IUPAC4-bromo-2-fluoro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFN/c1-3-5-11(6-4-2)16-13-8-7-10(14)9-12(13)15/h7-9,11,16H,3-6H2,1-2H3
InChIKeySCMXHPFNVQQVQV-UHFFFAOYSA-N
MW288.20 g/mol
LogP4.97
Rot. Bonds6

About 4-bromo-2-fluoro-N-heptan-4-ylaniline

4-bromo-2-fluoro-N-heptan-4-ylaniline (PubChem CID 28517550) has the molecular formula C13H19BrFN and a molecular weight of 288.20 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-heptan-4-ylaniline.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-heptan-4-ylaniline
PubChem CID28517550
Molecular FormulaC13H19BrFN
Molecular Weight288.20 g/mol
Exact Mass287.07
IUPAC Name4-bromo-2-fluoro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFN/c1-3-5-11(6-4-2)16-13-8-7-10(14)9-12(13)15/h7-9,11,16H,3-6H2,1-2H3
InChIKeySCMXHPFNVQQVQV-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-2,5-difluoro-N-heptan-4-ylaniline
CID 107609941
4-bromo-2-fluoro-N-nonan-2-ylaniline
CID 63419505
3-(4-bromo-2-fluoroanilino)pentanenitrile
CID 43175166
5-bromo-2-chloro-N-heptan-4-ylaniline
CID 63478782
4-bromo-2-fluoro-N-(2-methylpentyl)aniline
CID 43102033
4-bromo-2-fluoro-N-[1-(4-propylphenyl)ethyl]aniline
CID 43096586
4-bromo-2-methyl-N-undecan-6-ylaniline
CID 63419193
4-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192625
2-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192631
2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
4-bromo-N-[1-(2,4-dibromophenyl)ethyl]-2-fluoroaniline
CID 60781277
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
CID 71569839

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-heptan-4-ylaniline?
The IUPAC name of 4-bromo-2-fluoro-N-heptan-4-ylaniline (CID 28517550) is 4-bromo-2-fluoro-N-heptan-4-ylaniline.
What is the SMILES notation for 4-bromo-2-fluoro-N-heptan-4-ylaniline?
The canonical SMILES for 4-bromo-2-fluoro-N-heptan-4-ylaniline is CCCC(CCC)Nc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-heptan-4-ylaniline?
The InChIKey is SCMXHPFNVQQVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN/c1-3-5-11(6-4-2)16-13-8-7-10(14)9-12(13)15/h7-9,11,16H,3-6H2,1-2H3.
What are the key properties of 4-bromo-2-fluoro-N-heptan-4-ylaniline?
4-bromo-2-fluoro-N-heptan-4-ylaniline has a molecular weight of 288.20 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-heptan-4-ylaniline is sourced from PubChem (CID 28517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).