N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide

C13H18ClFN2O — CID 62831826

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide
SMILESCCNC(C)CC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O/c1-3-16-9(2)6-13(18)17-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyBSAIXXNJOICRBF-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.48
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide (PubChem CID 62831826) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide
PubChem CID62831826
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide
SMILESCCNC(C)CC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O/c1-3-16-9(2)6-13(18)17-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyBSAIXXNJOICRBF-UHFFFAOYSA-N
XLogP2.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)butanamide
CID 62839259
4-[(3-chloro-4-fluorophenyl)methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 62537418
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide (CID 62831826) is N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide is CCNC(C)CC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide?
The InChIKey is BSAIXXNJOICRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-3-16-9(2)6-13(18)17-8-10-4-5-12(15)11(14)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide has a molecular weight of 272.75 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-(ethylamino)butanamide is sourced from PubChem (CID 62831826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).