[4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol

C16H16ClF2NO — CID 63075837

IUPAC[4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol
SMILESCC(c1cccc(Cl)c1)N(C)c1c(F)cc(CO)cc1F
InChIInChI=1S/C16H16ClF2NO/c1-10(12-4-3-5-13(17)8-12)20(2)16-14(18)6-11(9-21)7-15(16)19/h3-8,10,21H,9H2,1-2H3
InChIKeyWRCYKUMMAZNOIO-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.31
Rot. Bonds4

About [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol

[4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol (PubChem CID 63075837) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol
PubChem CID63075837
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name[4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol
SMILESCC(c1cccc(Cl)c1)N(C)c1c(F)cc(CO)cc1F
InChIInChI=1S/C16H16ClF2NO/c1-10(12-4-3-5-13(17)8-12)20(2)16-14(18)6-11(9-21)7-15(16)19/h3-8,10,21H,9H2,1-2H3
InChIKeyWRCYKUMMAZNOIO-UHFFFAOYSA-N
XLogP4.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[3-[1-(3-chlorophenyl)ethyl-methylamino]-5-fluorophenyl]methanol
CID 106529874
4-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-2,6-difluoro-N-methylaniline
CID 63565693
[3,5-difluoro-4-[methyl(propan-2-yl)amino]phenyl]methanol
CID 63077921
2-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,6-dimethylaniline
CID 107105687
1-N-[1-(3-chlorophenyl)ethyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 62980389
4-N-[1-(3-chlorophenyl)ethyl]-2-N-ethyl-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 80809659
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
1-[5-[1-(3-chlorophenyl)ethyl-methylamino]-2-pyridinyl]propan-1-ol
CID 115940456
(1S)-1-[5-[1-(3-chlorophenyl)ethyl-methylamino]-2-pyridinyl]propan-1-ol
CID 103938724
4-[1-(3-chlorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66455428
(1R)-1-[2-[1-(3-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 78941110
N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol?
The IUPAC name of [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol (CID 63075837) is [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol.
What is the SMILES notation for [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol?
The canonical SMILES for [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol is CC(c1cccc(Cl)c1)N(C)c1c(F)cc(CO)cc1F.
What is the InChIKey of [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol?
The InChIKey is WRCYKUMMAZNOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-10(12-4-3-5-13(17)8-12)20(2)16-14(18)6-11(9-21)7-15(16)19/h3-8,10,21H,9H2,1-2H3.
What are the key properties of [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol?
[4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol has a molecular weight of 311.76 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)ethyl-methylamino]-3,5-difluorophenyl]methanol is sourced from PubChem (CID 63075837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).