5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline

C16H15BrFN — CID 79978991

IUPAC5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1cccc(C2CC2)c1
InChIInChI=1S/C16H15BrFN/c17-14-6-7-15(18)16(9-14)19-10-11-2-1-3-13(8-11)12-4-5-12/h1-3,6-9,12,19H,4-5,10H2
InChIKeySIKPXHHZURXTOG-UHFFFAOYSA-N
MW320.21 g/mol
LogP5.08
Rot. Bonds4

About 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline

5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline (PubChem CID 79978991) has the molecular formula C16H15BrFN and a molecular weight of 320.21 g/mol. Its IUPAC name is 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline
PubChem CID79978991
Molecular FormulaC16H15BrFN
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC Name5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1cccc(C2CC2)c1
InChIInChI=1S/C16H15BrFN/c17-14-6-7-15(18)16(9-14)19-10-11-2-1-3-13(8-11)12-4-5-12/h1-3,6-9,12,19H,4-5,10H2
InChIKeySIKPXHHZURXTOG-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.21
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79979636
5-bromo-N-[(4-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79979064
4-bromo-2-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979060
4-bromo-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979328
N-[(3-cyclopropylphenyl)methyl]-2,4-difluoroaniline
CID 79979330
5-bromo-N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115526124
N-[(3-cyclopropylphenyl)methyl]-2,4,6-trifluoroaniline
CID 79983784
4-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methylaniline
CID 79979115
N-[(3-bromophenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463412
4-chloro-N-[(3-cyclopropylphenyl)methyl]-3-fluoroaniline
CID 79979141
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
CID 43555202
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline?
The IUPAC name of 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline (CID 79978991) is 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline is Fc1ccc(Br)cc1NCc1cccc(C2CC2)c1.
What is the InChIKey of 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline?
The InChIKey is SIKPXHHZURXTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c17-14-6-7-15(18)16(9-14)19-10-11-2-1-3-13(8-11)12-4-5-12/h1-3,6-9,12,19H,4-5,10H2.
What are the key properties of 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline?
5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline has a molecular weight of 320.21 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-cyclopropylphenyl)methyl]-2-fluoroaniline is sourced from PubChem (CID 79978991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).