4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline

C16H14BrF2N — CID 107609725

IUPAC4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
SMILESFc1cc(NCc2ccccc2C2CC2)c(F)cc1Br
InChIInChI=1S/C16H14BrF2N/c17-13-7-15(19)16(8-14(13)18)20-9-11-3-1-2-4-12(11)10-5-6-10/h1-4,7-8,10,20H,5-6,9H2
InChIKeyYFMOGPFYUVITAA-UHFFFAOYSA-N
MW338.20 g/mol
LogP5.22
Rot. Bonds4

About 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline

4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline (PubChem CID 107609725) has the molecular formula C16H14BrF2N and a molecular weight of 338.20 g/mol. Its IUPAC name is 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
PubChem CID107609725
Molecular FormulaC16H14BrF2N
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Name4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline
SMILESFc1cc(NCc2ccccc2C2CC2)c(F)cc1Br
InChIInChI=1S/C16H14BrF2N/c17-13-7-15(19)16(8-14(13)18)20-9-11-3-1-2-4-12(11)10-5-6-10/h1-4,7-8,10,20H,5-6,9H2
InChIKeyYFMOGPFYUVITAA-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.20
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-chloro-N-[(2-cyclopropylphenyl)methyl]aniline
CID 81263184
2-bromo-N-[(2-cyclopropylphenyl)methyl]-6-fluoroaniline
CID 107598245
2-[(4-bromo-2,5-difluoroanilino)methyl]benzoic acid
CID 107613444
2,4-dichloro-N-[(2-cyclopropylphenyl)methyl]aniline
CID 79979680
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2,5-difluoroaniline
CID 107609590
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
[2-[(2-cyclopropylphenyl)methylamino]phenyl]methanol
CID 79979361
N-[(2-cyclopropylphenyl)methyl]-2-ethylaniline
CID 79979547
4-bromo-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2,5-difluoroaniline
CID 107611014
N-[(2-cyclopropylphenyl)methyl]naphthalen-1-amine
CID 79968305
2,6-dichloro-N-[(2-cyclopropylphenyl)methyl]-4-fluoroaniline
CID 83077048
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline?
The IUPAC name of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline (CID 107609725) is 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline.
What is the SMILES notation for 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline?
The canonical SMILES for 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline is Fc1cc(NCc2ccccc2C2CC2)c(F)cc1Br.
What is the InChIKey of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline?
The InChIKey is YFMOGPFYUVITAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2N/c17-13-7-15(19)16(8-14(13)18)20-9-11-3-1-2-4-12(11)10-5-6-10/h1-4,7-8,10,20H,5-6,9H2.
What are the key properties of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline?
4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline has a molecular weight of 338.20 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-cyclopropylphenyl)methyl]-2,5-difluoroaniline is sourced from PubChem (CID 107609725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).