3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride

C15H13Cl2F2NO — CID 139676110

IUPAC3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCNc1ccc(Cl)cc1)c1c(F)cccc1F
InChIInChI=1S/C15H12ClF2NO.ClH/c16-10-4-6-11(7-5-10)19-9-8-14(20)15-12(17)2-1-3-13(15)18;/h1-7,19H,8-9H2;1H
InChIKeyLXBIIKYGHRBBEF-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.72
Rot. Bonds5

About 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride

3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride (PubChem CID 139676110) has the molecular formula C15H13Cl2F2NO and a molecular weight of 332.18 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride
PubChem CID139676110
Molecular FormulaC15H13Cl2F2NO
Molecular Weight332.18 g/mol
Exact Mass331.03
IUPAC Name3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride
SMILESCl.O=C(CCNc1ccc(Cl)cc1)c1c(F)cccc1F
InChIInChI=1S/C15H12ClF2NO.ClH/c16-10-4-6-11(7-5-10)19-9-8-14(20)15-12(17)2-1-3-13(15)18;/h1-7,19H,8-9H2;1H
InChIKeyLXBIIKYGHRBBEF-UHFFFAOYSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-3-(4-chloroanilino)propan-1-one
CID 5299877
3-(4-chloroanilino)-N-methylpropanamide
CID 10899951
3-(4-chloroanilino)-N,N-dimethylpropanamide
CID 60960793
2-(4-chlorophenoxy)-1-(2,6-difluorophenyl)ethanone
CID 60662333
1-(4-chlorophenyl)-3-(3-methylanilino)propan-1-one
CID 94283002
3-(3-chloro-4-fluoroanilino)-N-(2,6-difluorophenyl)propanamide
CID 109038862
N-[2-(4-chloroanilino)ethyl]benzamide
CID 15324175
2-amino-1-(2,6-difluorophenyl)ethanone;hydrochloride
CID 44717362
3-(4-chloroanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806981
3-(4-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 109027936
N-(4-bromophenyl)-3-(4-chloroanilino)propanamide
CID 109038187
1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride?
The IUPAC name of 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride (CID 139676110) is 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride is Cl.O=C(CCNc1ccc(Cl)cc1)c1c(F)cccc1F.
What is the InChIKey of 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride?
The InChIKey is LXBIIKYGHRBBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO.ClH/c16-10-4-6-11(7-5-10)19-9-8-14(20)15-12(17)2-1-3-13(15)18;/h1-7,19H,8-9H2;1H.
What are the key properties of 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride?
3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride has a molecular weight of 332.18 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-(2,6-difluorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 139676110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).