1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine

C14H21ClFNO — CID 105190384

IUPAC1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
SMILESCCCOCCC(Cc1ccc(Cl)cc1F)NC
InChIInChI=1S/C14H21ClFNO/c1-3-7-18-8-6-13(17-2)9-11-4-5-12(15)10-14(11)16/h4-5,10,13,17H,3,6-9H2,1-2H3
InChIKeyRIQCQRYQKUGWDY-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.43
Rot. Bonds8

About 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine

1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine (PubChem CID 105190384) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
PubChem CID105190384
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
SMILESCCCOCCC(Cc1ccc(Cl)cc1F)NC
InChIInChI=1S/C14H21ClFNO/c1-3-7-18-8-6-13(17-2)9-11-4-5-12(15)10-14(11)16/h4-5,10,13,17H,3,6-9H2,1-2H3
InChIKeyRIQCQRYQKUGWDY-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chloro-2-fluorophenyl)-4-propoxybutan-2-yl]hydrazine
CID 105342708
1-(2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105090111
1-(5-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148276
[1-(4-chloro-2-fluorophenyl)-4-(2-methoxyethoxy)butan-2-yl]hydrazine
CID 102929991
1-(2,5-dichlorophenyl)-4-ethoxy-N-methylbutan-2-amine
CID 105151407
1-(2,4-dichlorophenyl)-4-(2,2-difluoroethoxy)-N-methylbutan-2-amine
CID 103149314
1-(4-chloro-2-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 114855536
1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine
CID 114855448
1-(2,5-dichlorophenyl)-4-(2-methoxyethoxy)-N-methylbutan-2-amine
CID 102928141
1-(4-chloro-2-fluorophenyl)-N-methylheptan-4-amine
CID 114860033
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methoxypropan-2-amine
CID 114855390
6-(4-chloro-2-fluorophenyl)-N-methylhexan-3-amine
CID 114860039

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine (CID 105190384) is 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine is CCCOCCC(Cc1ccc(Cl)cc1F)NC.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine?
The InChIKey is RIQCQRYQKUGWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-3-7-18-8-6-13(17-2)9-11-4-5-12(15)10-14(11)16/h4-5,10,13,17H,3,6-9H2,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine?
1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine has a molecular weight of 273.78 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine is sourced from PubChem (CID 105190384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).