N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide

C12H15ClFNO — CID 110790499

IUPACN-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-8(2)12(16)15-6-5-9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyBIQCDTMIYOLRCJ-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.79
Rot. Bonds4

About N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide

N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide (PubChem CID 110790499) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
PubChem CID110790499
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO/c1-8(2)12(16)15-6-5-9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyBIQCDTMIYOLRCJ-UHFFFAOYSA-N
XLogP2.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
1-[2-(3-chloro-4-fluorophenyl)ethylamino]propan-2-one
CID 115235038
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-cyanoacetamide
CID 115173289
N-[2-(3-chloro-4-fluorophenyl)ethyl]cyclobutanecarboxamide
CID 110790515
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7951156
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
2-methyl-N-(2-naphthalen-2-ylethyl)propanamide
CID 118336690
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
(2S)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299748

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide (CID 110790499) is N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide is CC(C)C(=O)NCCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide?
The InChIKey is BIQCDTMIYOLRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-8(2)12(16)15-6-5-9-3-4-11(14)10(13)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide?
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide has a molecular weight of 243.71 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylpropanamide is sourced from PubChem (CID 110790499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).