3-bromo-N-cyclopropyl-2,4-difluoroaniline

C9H8BrF2N — CID 101495757

IUPAC3-bromo-N-cyclopropyl-2,4-difluoroaniline
SMILESFc1ccc(NC2CC2)c(F)c1Br
InChIInChI=1S/C9H8BrF2N/c10-8-6(11)3-4-7(9(8)12)13-5-1-2-5/h3-5,13H,1-2H2
InChIKeyICEPSTMDWQFJRG-UHFFFAOYSA-N
MW248.07 g/mol
LogP3.30
Rot. Bonds2

About 3-bromo-N-cyclopropyl-2,4-difluoroaniline

3-bromo-N-cyclopropyl-2,4-difluoroaniline (PubChem CID 101495757) has the molecular formula C9H8BrF2N and a molecular weight of 248.07 g/mol. Its IUPAC name is 3-bromo-N-cyclopropyl-2,4-difluoroaniline.

Molecular Properties

Compound Name3-bromo-N-cyclopropyl-2,4-difluoroaniline
PubChem CID101495757
Molecular FormulaC9H8BrF2N
Molecular Weight248.07 g/mol
Exact Mass246.98
IUPAC Name3-bromo-N-cyclopropyl-2,4-difluoroaniline
SMILESFc1ccc(NC2CC2)c(F)c1Br
InChIInChI=1S/C9H8BrF2N/c10-8-6(11)3-4-7(9(8)12)13-5-1-2-5/h3-5,13H,1-2H2
InChIKeyICEPSTMDWQFJRG-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluoro-N-methylaniline
CID 21161229
3-Bromo-N-methylaniline
CID 7018299
{2-[(3-Bromophenyl)amino]ethyl}dimethylamine
CID 28581237
N-(3-bromophenyl)-N',N'-diethylpropane-1,3-diamine
CID 44399297
3-Bromo-N-(prop-2-en-1-yl)aniline
CID 24747736
4-bromo-N-ethylaniline
CID 11745656
1-(3-Bromophenyl)piperazine
CID 2757154
4-Bromo-N-ethyl-2-fluorobenzenamine
CID 28446637
4-bromo-N-cyclopropylaniline
CID 12100571
2-Bromo-N-(1-methylethyl)benzenamine
CID 14924376
N-Cyclopropyl-4-fluoroaniline
CID 22031806
3-bromo-N-(propan-2-yl)aniline
CID 23291934

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclopropyl-2,4-difluoroaniline?
The IUPAC name of 3-bromo-N-cyclopropyl-2,4-difluoroaniline (CID 101495757) is 3-bromo-N-cyclopropyl-2,4-difluoroaniline.
What is the SMILES notation for 3-bromo-N-cyclopropyl-2,4-difluoroaniline?
The canonical SMILES for 3-bromo-N-cyclopropyl-2,4-difluoroaniline is Fc1ccc(NC2CC2)c(F)c1Br.
What is the InChIKey of 3-bromo-N-cyclopropyl-2,4-difluoroaniline?
The InChIKey is ICEPSTMDWQFJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N/c10-8-6(11)3-4-7(9(8)12)13-5-1-2-5/h3-5,13H,1-2H2.
What are the key properties of 3-bromo-N-cyclopropyl-2,4-difluoroaniline?
3-bromo-N-cyclopropyl-2,4-difluoroaniline has a molecular weight of 248.07 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclopropyl-2,4-difluoroaniline is sourced from PubChem (CID 101495757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).