2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol

C17H17ClFNO — CID 59381221

IUPAC2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol
SMILESCN1C[C@H](c2ccccc2O)[C@@H](c2cc(Cl)ccc2F)C1
InChIInChI=1S/C17H17ClFNO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(18)6-7-16(13)19/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyVNVQATPLLPETNM-HUUCEWRRSA-N
MW305.78 g/mol
LogP4.00
Rot. Bonds2

About 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol

2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol (PubChem CID 59381221) has the molecular formula C17H17ClFNO and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol.

Molecular Properties

Compound Name2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol
PubChem CID59381221
Molecular FormulaC17H17ClFNO
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol
SMILESCN1C[C@H](c2ccccc2O)[C@@H](c2cc(Cl)ccc2F)C1
InChIInChI=1S/C17H17ClFNO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(18)6-7-16(13)19/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyVNVQATPLLPETNM-HUUCEWRRSA-N
XLogP4.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The IUPAC name of 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol (CID 59381221) is 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol.
What is the SMILES notation for 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The canonical SMILES for 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol is CN1C[C@H](c2ccccc2O)[C@@H](c2cc(Cl)ccc2F)C1.
What is the InChIKey of 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol?
The InChIKey is VNVQATPLLPETNM-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17ClFNO/c1-20-9-14(12-4-2-3-5-17(12)21)15(10-20)13-8-11(18)6-7-16(13)19/h2-8,14-15,21H,9-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol?
2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol has a molecular weight of 305.78 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-(5-chloro-2-fluorophenyl)-1-methylpyrrolidin-3-yl]phenol is sourced from PubChem (CID 59381221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).