1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine

C12H17ClFNO — CID 114855448

IUPAC1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine
SMILESCCCOCC(N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-2-5-16-8-11(15)6-9-3-4-10(13)7-12(9)14/h3-4,7,11H,2,5-6,8,15H2,1H3
InChIKeyXTERUKLURZZADG-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.78
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine

1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine (PubChem CID 114855448) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine
PubChem CID114855448
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine
SMILESCCCOCC(N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-2-5-16-8-11(15)6-9-3-4-10(13)7-12(9)14/h3-4,7,11H,2,5-6,8,15H2,1H3
InChIKeyXTERUKLURZZADG-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.78
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-(4-chloro-2-fluorophenyl)-N-methyl-4-propoxybutan-2-amine
CID 105190384
1-(4-chlorophenoxy)-3-propoxypropan-2-amine
CID 105165280
1-(2-fluoro-5-methylphenyl)-2-propoxyethanamine
CID 62789887
1-(4-chloro-2-fluorophenyl)-N-ethyl-3-methoxypropan-2-amine
CID 114855390
1-(5-chloro-2-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103148864
1-(4-chloro-2-fluorophenyl)-3-ethoxy-3-ethylpentan-2-amine
CID 114857144
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
1-(4-chloro-2-fluorophenyl)-3-ethylheptan-2-amine
CID 105055202
1-(2-chloro-3-fluorophenyl)-3-(2-methoxyethoxy)propan-2-amine
CID 114032967
2-(4-chloro-2-fluorophenyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105055314
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine (CID 114855448) is 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine is CCCOCC(N)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine?
The InChIKey is XTERUKLURZZADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-2-5-16-8-11(15)6-9-3-4-10(13)7-12(9)14/h3-4,7,11H,2,5-6,8,15H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine?
1-(4-chloro-2-fluorophenyl)-3-propoxypropan-2-amine has a molecular weight of 245.72 g/mol, XLogP of 2.78, 6 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)-3-propoxypropan-2-amine is sourced from PubChem (CID 114855448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).