3-bromo-N-(1,1-difluoropropan-2-yl)aniline

C9H10BrF2N — CID 102867830

IUPAC3-bromo-N-(1,1-difluoropropan-2-yl)aniline
SMILESCC(Nc1cccc(Br)c1)C(F)F
InChIInChI=1S/C9H10BrF2N/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6,9,13H,1H3
InChIKeyBPHFDTTZAWFQMT-UHFFFAOYSA-N
MW250.09 g/mol
LogP3.51
Rot. Bonds3

About 3-bromo-N-(1,1-difluoropropan-2-yl)aniline

3-bromo-N-(1,1-difluoropropan-2-yl)aniline (PubChem CID 102867830) has the molecular formula C9H10BrF2N and a molecular weight of 250.09 g/mol. Its IUPAC name is 3-bromo-N-(1,1-difluoropropan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1,1-difluoropropan-2-yl)aniline
PubChem CID102867830
Molecular FormulaC9H10BrF2N
Molecular Weight250.09 g/mol
Exact Mass249.00
IUPAC Name3-bromo-N-(1,1-difluoropropan-2-yl)aniline
SMILESCC(Nc1cccc(Br)c1)C(F)F
InChIInChI=1S/C9H10BrF2N/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6,9,13H,1H3
InChIKeyBPHFDTTZAWFQMT-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.09
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
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N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1-difluoropropan-2-yl)aniline?
The IUPAC name of 3-bromo-N-(1,1-difluoropropan-2-yl)aniline (CID 102867830) is 3-bromo-N-(1,1-difluoropropan-2-yl)aniline.
What is the SMILES notation for 3-bromo-N-(1,1-difluoropropan-2-yl)aniline?
The canonical SMILES for 3-bromo-N-(1,1-difluoropropan-2-yl)aniline is CC(Nc1cccc(Br)c1)C(F)F.
What is the InChIKey of 3-bromo-N-(1,1-difluoropropan-2-yl)aniline?
The InChIKey is BPHFDTTZAWFQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF2N/c1-6(9(11)12)13-8-4-2-3-7(10)5-8/h2-6,9,13H,1H3.
What are the key properties of 3-bromo-N-(1,1-difluoropropan-2-yl)aniline?
3-bromo-N-(1,1-difluoropropan-2-yl)aniline has a molecular weight of 250.09 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1-difluoropropan-2-yl)aniline is sourced from PubChem (CID 102867830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).