1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one

C13H17ClFNO — CID 107889925

IUPAC1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one
SMILESCCC(C)NCC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO/c1-3-9(2)16-8-11(17)6-10-4-5-12(14)13(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyMVBRQJHMYKNVGA-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.98
Rot. Bonds6

About 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one

1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one (PubChem CID 107889925) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one
PubChem CID107889925
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one
SMILESCCC(C)NCC(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H17ClFNO/c1-3-9(2)16-8-11(17)6-10-4-5-12(14)13(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyMVBRQJHMYKNVGA-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(butan-2-ylamino)-N-(4-chloro-3-fluorophenyl)acetamide
CID 54924903
1-(4-chloro-3-fluorophenyl)-3-hydroxypentan-2-one
CID 107884157
1-(butan-2-ylamino)-3-(4-tert-butylphenyl)propan-2-one
CID 116556209
4-(aminomethyl)-1-(4-chloro-3-fluorophenyl)-6-methylheptan-2-one
CID 114013173
3-[(4-chloro-3-fluorophenyl)methyl]pentan-2-one
CID 107882807
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
(2R)-2-amino-1-(4-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 59670759
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
1-(4-chloro-3-fluorophenyl)-4-methylpent-3-en-2-one
CID 107884163
2-[(4-chloro-3-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 113406683
3-amino-1-(4-chloro-3-fluorophenyl)hexan-2-one
CID 107890466
1-(4-chloro-3-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 107890911

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one?
The IUPAC name of 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one (CID 107889925) is 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one is CCC(C)NCC(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one?
The InChIKey is MVBRQJHMYKNVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-3-9(2)16-8-11(17)6-10-4-5-12(14)13(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3.
What are the key properties of 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one?
1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-3-(4-chloro-3-fluorophenyl)propan-2-one is sourced from PubChem (CID 107889925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).