cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine

C19H21F2NO3 — CID 172721238

IUPACcis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine
SMILESCNCc1ccc(F)cc1.O=C(O)[C@@]1(c2ccc(F)cc2)C[C@H]1CO
InChIInChI=1S/C11H11FO3.C8H10FN/c12-9-3-1-7(2-4-9)11(10(14)15)5-8(11)6-13;1-10-6-7-2-4-8(9)5-3-7/h1-4,8,13H,5-6H2,(H,14,15);2-5,10H,6H2,1H3/t8-,11+;/m0./s1
InChIKeyGNSNYWDUWJIFBG-IBYXRORRSA-N
MW349.38 g/mol
LogP2.71
Rot. Bonds5

About cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine

cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine (PubChem CID 172721238) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Namecis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine
PubChem CID172721238
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namecis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine
SMILESCNCc1ccc(F)cc1.O=C(O)[C@@]1(c2ccc(F)cc2)C[C@H]1CO
InChIInChI=1S/C11H11FO3.C8H10FN/c12-9-3-1-7(2-4-9)11(10(14)15)5-8(11)6-13;1-10-6-7-2-4-8(9)5-3-7/h1-4,8,13H,5-6H2,(H,14,15);2-5,10H,6H2,1H3/t8-,11+;/m0./s1
InChIKeyGNSNYWDUWJIFBG-IBYXRORRSA-N
XLogP2.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine with MolForge

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Related Compounds

methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686
1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516
3-[(4-fluorophenyl)methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184975
N-[(4-fluorophenyl)methyl]-N-[4-[4-(methylaminomethyl)phenyl]cyclohexyl]acetamide
CID 19381473
N-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)cyclohexane-1-carboxamide
CID 115151196
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
3-tert-butyl-1-(4-fluorophenyl)cyclobutane-1-carboxylic acid
CID 65017269
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine?
The IUPAC name of cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine (CID 172721238) is cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine is CNCc1ccc(F)cc1.O=C(O)[C@@]1(c2ccc(F)cc2)C[C@H]1CO.
What is the InChIKey of cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine?
The InChIKey is GNSNYWDUWJIFBG-IBYXRORRSA-N. The full InChI is InChI=1S/C11H11FO3.C8H10FN/c12-9-3-1-7(2-4-9)11(10(14)15)5-8(11)6-13;1-10-6-7-2-4-8(9)5-3-7/h1-4,8,13H,5-6H2,(H,14,15);2-5,10H,6H2,1H3/t8-,11+;/m0./s1.
What are the key properties of cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine?
cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine has a molecular weight of 349.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(4-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid;1-(4-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 172721238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).