2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol

C16H17ClFNO — CID 103948140

IUPAC2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol
SMILESCC(Cc1cccc(Cl)c1)NCc1cc(F)ccc1O
InChIInChI=1S/C16H17ClFNO/c1-11(7-12-3-2-4-14(17)8-12)19-10-13-9-15(18)5-6-16(13)20/h2-6,8-9,11,19-20H,7,10H2,1H3
InChIKeyCUAGUOPPXRKFCF-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.91
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol

2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol (PubChem CID 103948140) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol
PubChem CID103948140
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol
SMILESCC(Cc1cccc(Cl)c1)NCc1cc(F)ccc1O
InChIInChI=1S/C16H17ClFNO/c1-11(7-12-3-2-4-14(17)8-12)19-10-13-9-15(18)5-6-16(13)20/h2-6,8-9,11,19-20H,7,10H2,1H3
InChIKeyCUAGUOPPXRKFCF-UHFFFAOYSA-N
XLogP3.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 107737718
1-(3-chlorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63050519
N-[(3-chlorophenyl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592336
1-(3-chlorophenyl)-N-(pyridin-4-ylmethyl)propan-2-amine
CID 43694798
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
1-(3-chlorophenyl)-N-ethyl-3-(5-fluoro-2-methylphenyl)propan-2-amine
CID 105373667
4-fluoro-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530821
1-(3-chlorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]propan-2-amine
CID 43694819
1-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 60819525
1-(3-chlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]propan-2-amine
CID 43694725
1-(2-chloro-4-fluorophenyl)-3-(3-chlorophenyl)-N-ethylpropan-2-amine
CID 63411998
1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 55026029

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol (CID 103948140) is 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol is CC(Cc1cccc(Cl)c1)NCc1cc(F)ccc1O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol?
The InChIKey is CUAGUOPPXRKFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-11(7-12-3-2-4-14(17)8-12)19-10-13-9-15(18)5-6-16(13)20/h2-6,8-9,11,19-20H,7,10H2,1H3.
What are the key properties of 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol?
2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol has a molecular weight of 293.77 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 103948140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).