3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol

C12H17ClFNO — CID 103887243

IUPAC3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-2-15(6-3-7-16)9-10-4-5-12(14)11(13)8-10/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyFIWYQVYEAMTSFZ-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.68
Rot. Bonds6

About 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol

3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol (PubChem CID 103887243) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
PubChem CID103887243
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-2-15(6-3-7-16)9-10-4-5-12(14)11(13)8-10/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyFIWYQVYEAMTSFZ-UHFFFAOYSA-N
XLogP2.68
TPSA23.47 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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]propan-1-ol
CID 102663095
3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 115666385
3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol
CID 115666093
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
2-bromo-N-[(4-chloro-3-fluorophenyl)methyl]-N-ethylethanamine
CID 107887497
N'-[(3,4-dichlorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2058180
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 103885131
2-[butyl-[(3,4-dichlorophenyl)methyl]amino]ethanol
CID 60689446
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzonitrile
CID 103758364
2-[(3-chlorophenyl)methyl-ethylamino]ethanol
CID 60685456

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol (CID 103887243) is 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol is CCN(CCCO)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
The InChIKey is FIWYQVYEAMTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-2-15(6-3-7-16)9-10-4-5-12(14)11(13)8-10/h4-5,8,16H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol is sourced from PubChem (CID 103887243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).