(3S)-1-butyl-3-(difluoromethyl)pyrrolidine

C9H17F2N — CID 175738561

IUPAC(3S)-1-butyl-3-(difluoromethyl)pyrrolidine
SMILESCCCCN1CC[C@H](C(F)F)C1
InChIInChI=1S/C9H17F2N/c1-2-3-5-12-6-4-8(7-12)9(10)11/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyHWQUGTIVGJGDBT-QMMMGPOBSA-N
MW177.24 g/mol
LogP2.37
Rot. Bonds4

About (3S)-1-butyl-3-(difluoromethyl)pyrrolidine

(3S)-1-butyl-3-(difluoromethyl)pyrrolidine (PubChem CID 175738561) has the molecular formula C9H17F2N and a molecular weight of 177.24 g/mol. Its IUPAC name is (3S)-1-butyl-3-(difluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-1-butyl-3-(difluoromethyl)pyrrolidine
PubChem CID175738561
Molecular FormulaC9H17F2N
Molecular Weight177.24 g/mol
Exact Mass177.13
IUPAC Name(3S)-1-butyl-3-(difluoromethyl)pyrrolidine
SMILESCCCCN1CC[C@H](C(F)F)C1
InChIInChI=1S/C9H17F2N/c1-2-3-5-12-6-4-8(7-12)9(10)11/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKeyHWQUGTIVGJGDBT-QMMMGPOBSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S)-1-butyl-3-(difluoromethyl)pyrrolidine 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

(3R)-3-(difluoromethyl)-1-ethylpyrrolidine
CID 130339062
1-(1-nonylpyrrolidin-3-yl)ethanamine
CID 113360760
3-bromo-1-butylpyrrolidine
CID 80676410
1-(2-azidoethyl)-3-(difluoromethyl)pyrrolidine
CID 121201139
1-butylpyrrolidin-3-amine;dihydrochloride
CID 146675552
[(3S)-1-butylpyrrolidin-3-yl]methanamine
CID 42257234
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
1-decyl-4-propan-2-ylpiperidine
CID 166461232
1-butyl-3-methylpiperidine-4-thiol
CID 119028789
N-[(1-butylpyrrolidin-3-yl)methyl]-2-methylpropan-2-amine
CID 62512541
1-butyl-4-(3-methylbutyl)piperidine
CID 167107380
1-(1-propylpyrrolidin-3-yl)ethanamine
CID 83981022

Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-(difluoromethyl)pyrrolidine?
The IUPAC name of (3S)-1-butyl-3-(difluoromethyl)pyrrolidine (CID 175738561) is (3S)-1-butyl-3-(difluoromethyl)pyrrolidine.
What is the SMILES notation for (3S)-1-butyl-3-(difluoromethyl)pyrrolidine?
The canonical SMILES for (3S)-1-butyl-3-(difluoromethyl)pyrrolidine is CCCCN1CC[C@H](C(F)F)C1.
What is the InChIKey of (3S)-1-butyl-3-(difluoromethyl)pyrrolidine?
The InChIKey is HWQUGTIVGJGDBT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17F2N/c1-2-3-5-12-6-4-8(7-12)9(10)11/h8-9H,2-7H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-1-butyl-3-(difluoromethyl)pyrrolidine?
(3S)-1-butyl-3-(difluoromethyl)pyrrolidine has a molecular weight of 177.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-(difluoromethyl)pyrrolidine is sourced from PubChem (CID 175738561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).