3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline

C9H9BrClF2N — CID 102869756

IUPAC3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline
SMILESCC(Nc1ccc(Cl)c(Br)c1)C(F)F
InChIInChI=1S/C9H9BrClF2N/c1-5(9(12)13)14-6-2-3-8(11)7(10)4-6/h2-5,9,14H,1H3
InChIKeyLOYQZFIIGPODOZ-UHFFFAOYSA-N
MW284.53 g/mol
LogP4.17
Rot. Bonds3

About 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline

3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline (PubChem CID 102869756) has the molecular formula C9H9BrClF2N and a molecular weight of 284.53 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline
PubChem CID102869756
Molecular FormulaC9H9BrClF2N
Molecular Weight284.53 g/mol
Exact Mass282.96
IUPAC Name3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline
SMILESCC(Nc1ccc(Cl)c(Br)c1)C(F)F
InChIInChI=1S/C9H9BrClF2N/c1-5(9(12)13)14-6-2-3-8(11)7(10)4-6/h2-5,9,14H,1H3
InChIKeyLOYQZFIIGPODOZ-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline?
The IUPAC name of 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline (CID 102869756) is 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline?
The canonical SMILES for 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline is CC(Nc1ccc(Cl)c(Br)c1)C(F)F.
What is the InChIKey of 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline?
The InChIKey is LOYQZFIIGPODOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF2N/c1-5(9(12)13)14-6-2-3-8(11)7(10)4-6/h2-5,9,14H,1H3.
What are the key properties of 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline?
3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline has a molecular weight of 284.53 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(1,1-difluoropropan-2-yl)aniline is sourced from PubChem (CID 102869756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).