[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone

C14H22BrF2NO — CID 114226636

IUPAC[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
SMILESO=C(C1CCCC(F)(F)C1)N1CCCC1CCCBr
InChIInChI=1S/C14H22BrF2NO/c15-8-2-5-12-6-3-9-18(12)13(19)11-4-1-7-14(16,17)10-11/h11-12H,1-10H2
InChIKeyIGSFFUXDXXAQFZ-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.98
Rot. Bonds4

About [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone

[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone (PubChem CID 114226636) has the molecular formula C14H22BrF2NO and a molecular weight of 338.24 g/mol. Its IUPAC name is [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone.

Molecular Properties

Compound Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
PubChem CID114226636
Molecular FormulaC14H22BrF2NO
Molecular Weight338.24 g/mol
Exact Mass337.09
IUPAC Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
SMILESO=C(C1CCCC(F)(F)C1)N1CCCC1CCCBr
InChIInChI=1S/C14H22BrF2NO/c15-8-2-5-12-6-3-9-18(12)13(19)11-4-1-7-14(16,17)10-11/h11-12H,1-10H2
InChIKeyIGSFFUXDXXAQFZ-UHFFFAOYSA-N
XLogP3.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-bromopropyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 80676795
[2-(aminomethyl)piperidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226481
[2-(aminomethyl)pyrrolidin-1-yl]-(3,3-difluorocyclobutyl)methanone;hydrochloride
CID 119634302
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 83150427
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310990
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one
CID 80675414
[2-(bromomethyl)piperidin-1-yl]-cyclooctylmethanone
CID 80660817
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226669
[2-(aminomethyl)pyrrolidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119261191
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 55075936
[4-(aminomethyl)cyclohexyl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62806429
cyclopropyl-[2-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 62468618

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone (CID 114226636) is [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone.
What is the SMILES notation for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The canonical SMILES for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone is O=C(C1CCCC(F)(F)C1)N1CCCC1CCCBr.
What is the InChIKey of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
The InChIKey is IGSFFUXDXXAQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrF2NO/c15-8-2-5-12-6-3-9-18(12)13(19)11-4-1-7-14(16,17)10-11/h11-12H,1-10H2.
What are the key properties of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone?
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone has a molecular weight of 338.24 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone is sourced from PubChem (CID 114226636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).