butan-1-amine;2,6-difluorobenzoyl chloride

C11H14ClF2NO — CID 160883453

IUPACbutan-1-amine;2,6-difluorobenzoyl chloride
SMILESCCCCN.O=C(Cl)c1c(F)cccc1F
InChIInChI=1S/C7H3ClF2O.C4H11N/c8-7(11)6-4(9)2-1-3-5(6)10;1-2-3-4-5/h1-3H;2-5H2,1H3
InChIKeySNIBQCUYENGRAE-UHFFFAOYSA-N
MW249.69 g/mol
LogP3.09
Rot. Bonds3

About butan-1-amine;2,6-difluorobenzoyl chloride

butan-1-amine;2,6-difluorobenzoyl chloride (PubChem CID 160883453) has the molecular formula C11H14ClF2NO and a molecular weight of 249.69 g/mol. Its IUPAC name is butan-1-amine;2,6-difluorobenzoyl chloride.

Molecular Properties

Compound Namebutan-1-amine;2,6-difluorobenzoyl chloride
PubChem CID160883453
Molecular FormulaC11H14ClF2NO
Molecular Weight249.69 g/mol
Exact Mass249.07
IUPAC Namebutan-1-amine;2,6-difluorobenzoyl chloride
SMILESCCCCN.O=C(Cl)c1c(F)cccc1F
InChIInChI=1S/C7H3ClF2O.C4H11N/c8-7(11)6-4(9)2-1-3-5(6)10;1-2-3-4-5/h1-3H;2-5H2,1H3
InChIKeySNIBQCUYENGRAE-UHFFFAOYSA-N
XLogP3.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)octan-1-one
CID 79522078
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
butan-1-amine;3,4,5,6-tetrafluorophthalic acid
CID 88512457
ethyl 2,6-difluorobenzoate
CID 519631
2-(dibutylamino)-1-(2,6-difluorophenyl)ethanone
CID 43227933
1-(2-amino-6-fluorophenyl)butan-1-one
CID 58906429
2-amino-1-(2,6-difluorophenyl)ethanone;hydrochloride
CID 44717362
2-fluoro-6-[4-(2-methylheptoxy)phenyl]benzoyl chloride
CID 139793014
propyl 2-chloro-6-fluorobenzoate
CID 43389524
1-(2-amino-6-fluorophenyl)propan-1-one
CID 14773127
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
2-(2-butoxyethoxy)-1-(2,6-difluorophenyl)ethanone
CID 43800204

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2,6-difluorobenzoyl chloride?
The IUPAC name of butan-1-amine;2,6-difluorobenzoyl chloride (CID 160883453) is butan-1-amine;2,6-difluorobenzoyl chloride.
What is the SMILES notation for butan-1-amine;2,6-difluorobenzoyl chloride?
The canonical SMILES for butan-1-amine;2,6-difluorobenzoyl chloride is CCCCN.O=C(Cl)c1c(F)cccc1F.
What is the InChIKey of butan-1-amine;2,6-difluorobenzoyl chloride?
The InChIKey is SNIBQCUYENGRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2O.C4H11N/c8-7(11)6-4(9)2-1-3-5(6)10;1-2-3-4-5/h1-3H;2-5H2,1H3.
What are the key properties of butan-1-amine;2,6-difluorobenzoyl chloride?
butan-1-amine;2,6-difluorobenzoyl chloride has a molecular weight of 249.69 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2,6-difluorobenzoyl chloride is sourced from PubChem (CID 160883453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).