3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol

C13H19ClFNO — CID 115879364

IUPAC3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol
SMILESCC(NC(C)C(C)CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-8(7-17)9(2)16-10(3)11-4-5-12(14)13(15)6-11/h4-6,8-10,16-17H,7H2,1-3H3
InChIKeyKPERHFGKJTUMOD-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.15
Rot. Bonds5

About 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol

3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol (PubChem CID 115879364) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol
PubChem CID115879364
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol
SMILESCC(NC(C)C(C)CO)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-8(7-17)9(2)16-10(3)11-4-5-12(14)13(15)6-11/h4-6,8-10,16-17H,7H2,1-3H3
InChIKeyKPERHFGKJTUMOD-UHFFFAOYSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylbutan-1-ol
CID 115722751
(2R)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propan-1-ol
CID 114987165
N-[1-(4-chloro-3-fluorophenyl)ethyl]propan-2-amine
CID 59146352
3-[1-(4-chloro-3-fluorophenyl)ethylamino]pentan-1-ol
CID 115879368
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-methylpentan-2-amine
CID 83069690
(1R)-N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-chlorophenyl)ethanamine
CID 83069629
N-[1-(4-chloro-3-fluorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 83057829
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 103906173
(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
methyl (2S)-2-[1-(4-chloro-3-fluorophenyl)ethylamino]propanoate
CID 83069851
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol
CID 113247027

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol (CID 115879364) is 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol is CC(NC(C)C(C)CO)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol?
The InChIKey is KPERHFGKJTUMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-8(7-17)9(2)16-10(3)11-4-5-12(14)13(15)6-11/h4-6,8-10,16-17H,7H2,1-3H3.
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol?
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol has a molecular weight of 259.75 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 115879364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).