[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol

C13H17ClFNO — CID 100638368

IUPAC[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol
SMILESC[C@]1(CO)CCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H17ClFNO/c1-13(9-17)4-5-16(8-13)7-10-2-3-11(14)6-12(10)15/h2-3,6,17H,4-5,7-9H2,1H3/t13-/m0/s1
InChIKeyDCGRQDZZIZJCAL-ZDUSSCGKSA-N
MW257.74 g/mol
LogP2.68
Rot. Bonds3

About [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol

[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol (PubChem CID 100638368) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol
PubChem CID100638368
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol
SMILESC[C@]1(CO)CCN(Cc2ccc(Cl)cc2F)C1
InChIInChI=1S/C13H17ClFNO/c1-13(9-17)4-5-16(8-13)7-10-2-3-11(14)6-12(10)15/h2-3,6,17H,4-5,7-9H2,1H3/t13-/m0/s1
InChIKeyDCGRQDZZIZJCAL-ZDUSSCGKSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91767002
[1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781196
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107408211
1-[(4-chloro-2-fluorophenyl)methyl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
CID 156606525
[(4aS,8aS)-7-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135115012
2-[(4-chloro-2-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908384
[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 114082076
1-[(4-chloro-2-fluorophenyl)methyl]-3,3-diethylpiperazine
CID 114860293
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 114858032
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 114866930
[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771938
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol (CID 100638368) is [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol is C[C@]1(CO)CCN(Cc2ccc(Cl)cc2F)C1.
What is the InChIKey of [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol?
The InChIKey is DCGRQDZZIZJCAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-13(9-17)4-5-16(8-13)7-10-2-3-11(14)6-12(10)15/h2-3,6,17H,4-5,7-9H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol?
[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol has a molecular weight of 257.74 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 100638368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).