1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine

C15H24F2N2 — CID 134316503

IUPAC1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCC(C1=CCC(N2CCC(C)(F)C2)C=C1)C(N)CF
InChIInChI=1S/C15H24F2N2/c1-11(14(18)9-16)12-3-5-13(6-4-12)19-8-7-15(2,17)10-19/h3-5,11,13-14H,6-10,18H2,1-2H3
InChIKeyQJKDZKRNXKCPRM-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.61
Rot. Bonds4

About 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine

1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine (PubChem CID 134316503) has the molecular formula C15H24F2N2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine
PubChem CID134316503
Molecular FormulaC15H24F2N2
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine
SMILESCC(C1=CCC(N2CCC(C)(F)C2)C=C1)C(N)CF
InChIInChI=1S/C15H24F2N2/c1-11(14(18)9-16)12-3-5-13(6-4-12)19-8-7-15(2,17)10-19/h3-5,11,13-14H,6-10,18H2,1-2H3
InChIKeyQJKDZKRNXKCPRM-UHFFFAOYSA-N
XLogP2.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
CID 70814158
4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
(3Z,5E)-5-fluoro-2-methyl-4-(1-methylpyrrolidin-3-yl)hepta-3,5-dien-2-amine
CID 126490055
1-[4-[[Ethyl(methyl)amino]methyl]cyclohexa-1,5-dien-1-yl]-3-fluoropropan-2-amine
CID 129313214
(Z,5Z)-2-N-(2,2-difluorobutyl)-5-ethylidene-8-fluoro-2-N-methyloct-3-ene-2,7-diamine
CID 129313875
(2S,4Z,6Z)-1-(3,3-difluoropyrrolidin-1-yl)-N-methyl-3-methylideneocta-4,6-dien-2-amine
CID 132122123
2-Methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
CID 135135451
3-Fluoro-5-methyl-6-(pyrrolidin-3-ylmethyl)-1,2-dihydropyridine
CID 135135496
4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole
CID 139314624
1-[(2,6-Difluorocyclohexa-1,3-dien-1-yl)methyl]-3-ethylpyrrolidine
CID 144347110
(2R)-2-[4-(2-fluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 145011998
2-[4-(1-Fluoroethyl)cyclohexa-2,4-dien-1-yl]pyrrolidine
CID 145012082

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine (CID 134316503) is 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine is CC(C1=CCC(N2CCC(C)(F)C2)C=C1)C(N)CF.
What is the InChIKey of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
The InChIKey is QJKDZKRNXKCPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2/c1-11(14(18)9-16)12-3-5-13(6-4-12)19-8-7-15(2,17)10-19/h3-5,11,13-14H,6-10,18H2,1-2H3.
What are the key properties of 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine?
1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine has a molecular weight of 270.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(3-fluoro-3-methylpyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]butan-2-amine is sourced from PubChem (CID 134316503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).