4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine

C13H19ClFN — CID 114862631

IUPAC4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFN/c1-3-16-7-6-10(2)8-11-4-5-12(14)9-13(11)15/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyPYOYOPDFVXNFHH-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.66
Rot. Bonds6

About 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine

4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine (PubChem CID 114862631) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
PubChem CID114862631
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCCC(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFN/c1-3-16-7-6-10(2)8-11-4-5-12(14)9-13(11)15/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyPYOYOPDFVXNFHH-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(5-fluoro-2-methylphenyl)-3-methylbutan-1-amine
CID 105376275
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
2-(5-chloro-2-fluorophenyl)-N-ethylethanamine
CID 82491545
N-ethyl-3-methyl-4-(2-methylphenyl)butan-1-amine
CID 81019266
1,2-bis(4-chloro-2-fluorophenyl)-N-ethylethanamine
CID 114855618
N-ethyl-5-(4-fluoronaphthalen-1-yl)-3-methylpentan-1-amine
CID 65303657
4-(4-bromo-2-fluorophenyl)-N-tert-butyl-3-methylbutan-1-amine
CID 81019454
1-(4-chloro-2-fluorophenyl)-N-ethyl-5-methoxy-4-methylpentan-2-amine
CID 105190411
3-(4-chloro-2-fluorophenyl)-N-ethyl-2-(3-fluorophenyl)propan-1-amine
CID 114858835
1-(4-chloro-2-fluorophenyl)-N-ethylnonan-2-amine
CID 105055551
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 114855538
1-(4-chloro-2-fluorophenyl)-4-ethylsulfanylbutan-2-ol
CID 114852759

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine (CID 114862631) is 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine is CCNCCC(C)Cc1ccc(Cl)cc1F.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is PYOYOPDFVXNFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-3-16-7-6-10(2)8-11-4-5-12(14)9-13(11)15/h4-5,9-10,16H,3,6-8H2,1-2H3.
What are the key properties of 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine?
4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 114862631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).