2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine

C12H16F3N — CID 163412968

IUPAC2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine
SMILESFC(F)(F)C1C=CC(CC2CCCN2)=CC1
InChIInChI=1S/C12H16F3N/c13-12(14,15)10-5-3-9(4-6-10)8-11-2-1-7-16-11/h3-5,10-11,16H,1-2,6-8H2
InChIKeyACAABNQZVZIXRM-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.19
Rot. Bonds2

About 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine

2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine (PubChem CID 163412968) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine
PubChem CID163412968
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine
SMILESFC(F)(F)C1C=CC(CC2CCCN2)=CC1
InChIInChI=1S/C12H16F3N/c13-12(14,15)10-5-3-9(4-6-10)8-11-2-1-7-16-11/h3-5,10-11,16H,1-2,6-8H2
InChIKeyACAABNQZVZIXRM-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4R)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine
CID 66694342
(2S,4R)-4-fluoro-2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 66695539
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
3-[3-(Trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrrolidine
CID 70944553
2-(4-Fluorocyclohexa-1,3-dien-1-yl)pyrrolidine
CID 117997940
3-(Trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 118008135
2-(3-Fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 123214823
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-diethylpyrrolidine
CID 123310293
5-(2,6-Difluorocyclohex-3-en-1-yl)-2,3-dimethylpyrrolidine
CID 123882757
(2R,4S)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126665170
(2R,4S)-4-fluoro-2-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 126666986

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine?
The IUPAC name of 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine (CID 163412968) is 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine?
The canonical SMILES for 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine is FC(F)(F)C1C=CC(CC2CCCN2)=CC1.
What is the InChIKey of 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine?
The InChIKey is ACAABNQZVZIXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c13-12(14,15)10-5-3-9(4-6-10)8-11-2-1-7-16-11/h3-5,10-11,16H,1-2,6-8H2.
What are the key properties of 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine?
2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine has a molecular weight of 231.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine is sourced from PubChem (CID 163412968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).