2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one

C17H21ClFNO — CID 102855965

IUPAC2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C17H21ClFNO/c18-14-7-3-5-12(17(14)19)11-20-10-4-8-15(20)13-6-1-2-9-16(13)21/h3,5,7,13,15H,1-2,4,6,8-11H2
InChIKeyPRVHDUSONMKNHP-UHFFFAOYSA-N
MW309.81 g/mol
LogP4.20
Rot. Bonds3

About 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one

2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one (PubChem CID 102855965) has the molecular formula C17H21ClFNO and a molecular weight of 309.81 g/mol. Its IUPAC name is 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
PubChem CID102855965
Molecular FormulaC17H21ClFNO
Molecular Weight309.81 g/mol
Exact Mass309.13
IUPAC Name2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C17H21ClFNO/c18-14-7-3-5-12(17(14)19)11-20-10-4-8-15(20)13-6-1-2-9-16(13)21/h3,5,7,13,15H,1-2,4,6,8-11H2
InChIKeyPRVHDUSONMKNHP-UHFFFAOYSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2-chlorophenyl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79541000
2-[1-[(2-fluorophenyl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79536827
2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79544630
2-[1-[(2,6-difluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 114930256
2-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 107881215
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 106863580
(2S)-2-[(2S)-1-benzylazepan-2-yl]cyclopentan-1-one
CID 99978810
2-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 106863575
2-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 82917495
2-[1-(1,2-oxazol-5-ylmethyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79549274
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one (CID 102855965) is 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCN1Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
The InChIKey is PRVHDUSONMKNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNO/c18-14-7-3-5-12(17(14)19)11-20-10-4-8-15(20)13-6-1-2-9-16(13)21/h3,5,7,13,15H,1-2,4,6,8-11H2.
What are the key properties of 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one?
2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one has a molecular weight of 309.81 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one is sourced from PubChem (CID 102855965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).