4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide

C13H14ClF2NO2 — CID 82771799

IUPAC4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H14ClF2NO2/c1-17(6-7-2-8(18)3-7)13(19)9-4-12(16)10(14)5-11(9)15/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyGNBVCUXNBAYGGI-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.46
Rot. Bonds3

About 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide

4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide (PubChem CID 82771799) has the molecular formula C13H14ClF2NO2 and a molecular weight of 289.71 g/mol. Its IUPAC name is 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
PubChem CID82771799
Molecular FormulaC13H14ClF2NO2
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide
SMILESCN(CC1CC(O)C1)C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C13H14ClF2NO2/c1-17(6-7-2-8(18)3-7)13(19)9-4-12(16)10(14)5-11(9)15/h4-5,7-8,18H,2-3,6H2,1H3
InChIKeyGNBVCUXNBAYGGI-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2,5-difluorophenyl)-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 82771776
2-[(4-chloro-2,5-difluorobenzoyl)-(cyclopropylmethyl)amino]acetic acid
CID 82782290
3-[(2-amino-4-chloro-5-fluoro-N-methylanilino)methyl]cyclobutan-1-ol
CID 66077872
3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-sulfanylbenzamide
CID 107031679
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-bromo-N-[(3-hydroxycyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 102808059
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
5-chloro-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)benzamide
CID 63713162
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
5-amino-2,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzamide
CID 63726220

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide (CID 82771799) is 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide is CN(CC1CC(O)C1)C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide?
The InChIKey is GNBVCUXNBAYGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2NO2/c1-17(6-7-2-8(18)3-7)13(19)9-4-12(16)10(14)5-11(9)15/h4-5,7-8,18H,2-3,6H2,1H3.
What are the key properties of 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide?
4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide has a molecular weight of 289.71 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-difluoro-N-[(3-hydroxycyclobutyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 82771799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).