3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol

C13H19ClFNO — CID 107886013

IUPAC3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-10(2)16(6-3-7-17)9-11-4-5-12(14)13(15)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3
InChIKeyOBKNYSCFJDSRLM-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.07
Rot. Bonds6

About 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol

3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol (PubChem CID 107886013) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol
PubChem CID107886013
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-10(2)16(6-3-7-17)9-11-4-5-12(14)13(15)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3
InChIKeyOBKNYSCFJDSRLM-UHFFFAOYSA-N
XLogP3.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 107879293
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
N-(2-bromoethyl)-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 80670954
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 103887243
3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691247
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
N'-[(4-chloro-3-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62680595
4-[[ethyl(propan-2-yl)amino]methyl]-2-fluorophenol
CID 107693937
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 55191844
1-chloro-4-ethyl-2-fluorobenzene;ethane
CID 143692245
3-[(3-chloro-6-hydrazinyl-2-pyridinyl)methyl-propan-2-ylamino]propan-1-ol
CID 62890826

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol (CID 107886013) is 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol?
The InChIKey is OBKNYSCFJDSRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-10(2)16(6-3-7-17)9-11-4-5-12(14)13(15)8-11/h4-5,8,10,17H,3,6-7,9H2,1-2H3.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol?
3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol has a molecular weight of 259.75 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 107886013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).