3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline

C16H15BrFN — CID 104776123

IUPAC3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(C3CC3)cc2)cc1Br
InChIInChI=1S/C16H15BrFN/c17-15-9-14(7-8-16(15)18)19-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyUCMZBSDQPIOFGF-UHFFFAOYSA-N
MW320.21 g/mol
LogP5.08
Rot. Bonds4

About 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline

3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline (PubChem CID 104776123) has the molecular formula C16H15BrFN and a molecular weight of 320.21 g/mol. Its IUPAC name is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline
PubChem CID104776123
Molecular FormulaC16H15BrFN
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC Name3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccc(C3CC3)cc2)cc1Br
InChIInChI=1S/C16H15BrFN/c17-15-9-14(7-8-16(15)18)19-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyUCMZBSDQPIOFGF-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

3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062
3-bromo-4-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]aniline
CID 115909494
5-bromo-N-[(4-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79979064
4-[(3-bromo-4-fluoroanilino)methyl]-2-fluorophenol
CID 107686001
3-bromo-4-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 104775821
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
N-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79968934
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
N-[(4-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979250
N-[(4-cyclopropylphenyl)methyl]-3,4-dimethoxyaniline
CID 79969085
N-[(3-bromo-4-fluorophenyl)methyl]naphthalen-2-amine
CID 43533079

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline?
The IUPAC name of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline (CID 104776123) is 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline is Fc1ccc(NCc2ccc(C3CC3)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline?
The InChIKey is UCMZBSDQPIOFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c17-15-9-14(7-8-16(15)18)19-10-11-1-3-12(4-2-11)13-5-6-13/h1-4,7-9,13,19H,5-6,10H2.
What are the key properties of 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline?
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-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 3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-fluoroaniline is sourced from PubChem (CID 104776123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).