1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine

C18H19F2N — CID 122380731

IUPAC1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine
SMILESCc1ccc(C2CN(Cc3ccccc3)CC2(F)F)cc1
InChIInChI=1S/C18H19F2N/c1-14-7-9-16(10-8-14)17-12-21(13-18(17,19)20)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeySFTOCXXYCDELLT-UHFFFAOYSA-N
MW287.35 g/mol
LogP4.23
Rot. Bonds3

About 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine

1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine (PubChem CID 122380731) has the molecular formula C18H19F2N and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine
PubChem CID122380731
Molecular FormulaC18H19F2N
Molecular Weight287.35 g/mol
Exact Mass287.15
IUPAC Name1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine
SMILESCc1ccc(C2CN(Cc3ccccc3)CC2(F)F)cc1
InChIInChI=1S/C18H19F2N/c1-14-7-9-16(10-8-14)17-12-21(13-18(17,19)20)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3
InChIKeySFTOCXXYCDELLT-UHFFFAOYSA-N
XLogP4.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R)-1-benzyl-4,4-difluoropyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 125492485
(2R)-4-benzyl-2-(4-methylphenyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 124637599
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
2-benzyl-6-(4-methylphenyl)-2,8-diazaspiro[4.5]decane
CID 113247774
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
N-(1-benzyl-4,4-difluoropyrrolidin-3-yl)-2,2-dimethylpropanamide
CID 67294048
1-benzyl-3,3,4,4-tetrafluoropyrrolidine;hydrochloride
CID 22645922
1-(2,2-difluorocyclopropyl)-4-methylbenzene
CID 25210513
1-[(1S)-2,2-difluorocyclopropyl]-4-methylbenzene
CID 52630352
1-benzyl-3-fluoro-3-propan-2-ylazetidine
CID 163258397
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine?
The IUPAC name of 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine (CID 122380731) is 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine?
The canonical SMILES for 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine is Cc1ccc(C2CN(Cc3ccccc3)CC2(F)F)cc1.
What is the InChIKey of 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine?
The InChIKey is SFTOCXXYCDELLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N/c1-14-7-9-16(10-8-14)17-12-21(13-18(17,19)20)11-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3.
What are the key properties of 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine?
1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine has a molecular weight of 287.35 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-difluoro-4-(4-methylphenyl)pyrrolidine is sourced from PubChem (CID 122380731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).