(1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol

C18H17ClF3NO — CID 97187069

IUPAC(1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol
SMILESO[C@H](CN(Cc1c(F)cccc1Cl)C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17ClF3NO/c19-14-2-1-3-15(20)13(14)9-23(12-5-6-12)10-18(24)11-4-7-16(21)17(22)8-11/h1-4,7-8,12,18,24H,5-6,9-10H2/t18-/m1/s1
InChIKeyXWFZDMMZHRHKLC-GOSISDBHSA-N
MW355.79 g/mol
LogP4.46
Rot. Bonds6

About (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol

(1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol (PubChem CID 97187069) has the molecular formula C18H17ClF3NO and a molecular weight of 355.79 g/mol. Its IUPAC name is (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol
PubChem CID97187069
Molecular FormulaC18H17ClF3NO
Molecular Weight355.79 g/mol
Exact Mass355.10
IUPAC Name(1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol
SMILESO[C@H](CN(Cc1c(F)cccc1Cl)C1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17ClF3NO/c19-14-2-1-3-15(20)13(14)9-23(12-5-6-12)10-18(24)11-4-7-16(21)17(22)8-11/h1-4,7-8,12,18,24H,5-6,9-10H2/t18-/m1/s1
InChIKeyXWFZDMMZHRHKLC-GOSISDBHSA-N
XLogP4.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-3-propan-2-yloxypropan-2-ol
CID 78832763
2-[cyclopentyl(ethyl)amino]-1-(3,4-difluorophenyl)ethanol
CID 110898003
2-[cyclopentyl-[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]acetamide
CID 110899482
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,5-difluorophenyl)acetamide
CID 34717732
N-(2-bromoethyl)-N-[(2-chloro-6-fluorophenyl)methyl]cyclopentanamine
CID 80673133
ethyl 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetate
CID 60697155
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 60806803
2-(2-chloro-6-fluorophenyl)-1-(3-chlorophenyl)ethanol
CID 61495863
(1R)-2-[benzyl(cyclohexyl)amino]-1-(4-chlorophenyl)ethanol
CID 92858666
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]cyclopropanamine
CID 47014143
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
CID 17489433
2-[(2-chloro-6-fluorophenyl)methyl-piperidin-4-ylamino]acetamide
CID 60801937

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol?
The IUPAC name of (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol (CID 97187069) is (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol is O[C@H](CN(Cc1c(F)cccc1Cl)C1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol?
The InChIKey is XWFZDMMZHRHKLC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17ClF3NO/c19-14-2-1-3-15(20)13(14)9-23(12-5-6-12)10-18(24)11-4-7-16(21)17(22)8-11/h1-4,7-8,12,18,24H,5-6,9-10H2/t18-/m1/s1.
What are the key properties of (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol?
(1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol has a molecular weight of 355.79 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-1-(3,4-difluorophenyl)ethanol is sourced from PubChem (CID 97187069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).