4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine

C14H17F5N2 — CID 167054479

IUPAC4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine
SMILESNC1=CC(C(F)(F)F)=C(CN2CCC(F)(F)CC2)C=CC1
InChIInChI=1S/C14H17F5N2/c15-13(16)4-6-21(7-5-13)9-10-2-1-3-11(20)8-12(10)14(17,18)19/h1-2,8H,3-7,9,20H2
InChIKeyDPSSKKWTZWRBFE-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.38
Rot. Bonds2

About 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine

4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine (PubChem CID 167054479) has the molecular formula C14H17F5N2 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine
PubChem CID167054479
Molecular FormulaC14H17F5N2
Molecular Weight308.29 g/mol
Exact Mass308.13
IUPAC Name4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine
SMILESNC1=CC(C(F)(F)F)=C(CN2CCC(F)(F)CC2)C=CC1
InChIInChI=1S/C14H17F5N2/c15-13(16)4-6-21(7-5-13)9-10-2-1-3-11(20)8-12(10)14(17,18)19/h1-2,8H,3-7,9,20H2
InChIKeyDPSSKKWTZWRBFE-UHFFFAOYSA-N
XLogP3.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine with MolForge

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Related Compounds

(2E,4Z)-4-[(4,4-difluoropiperidin-1-yl)methyl]hepta-2,4,6-trien-3-amine
CID 88905164
(3E,5Z)-1-(4-ethylpiperazin-1-yl)-7-(trifluoromethyl)octa-3,5,7-trien-4-amine
CID 90140855
4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 90224007
1-[5-(Trifluoromethyl)hexa-1,3,5-trien-2-yl]piperidine
CID 91262904
4-[1-(2-Fluoroethyl)piperidin-4-yl]cyclohepta-1,3,5,6-tetraen-1-amine
CID 123442072
(2E)-6-fluoro-2-methyl-7-piperidin-1-ylocta-2,5,7-trien-1-amine
CID 144045723
(1E,5Z,7Z)-8-[(4,4-difluoropiperidin-1-yl)methyl]cycloocta-1,5,7-trien-1-amine
CID 144251579
1-[(1Z,3E,5Z)-1-fluoro-5-methyl-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-N,N-dimethylpiperidin-4-amine
CID 146247332
(2E,4Z)-1,1,1-trifluoro-6-[(4-methylpiperazin-1-yl)methyl]hepta-2,4,6-trien-3-amine
CID 146573445
2-(4,4-Difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-amine
CID 156371503
1-[2-fluoro-5-methyl-7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-N,N-dimethylpiperidin-4-amine
CID 167025322
(3Z,5Z)-4-ethenyl-5-(4-fluoro-4-methylpiperidin-1-yl)octa-1,3,5-trien-3-amine
CID 156796461

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine (CID 167054479) is 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine is NC1=CC(C(F)(F)F)=C(CN2CCC(F)(F)CC2)C=CC1.
What is the InChIKey of 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine?
The InChIKey is DPSSKKWTZWRBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N2/c15-13(16)4-6-21(7-5-13)9-10-2-1-3-11(20)8-12(10)14(17,18)19/h1-2,8H,3-7,9,20H2.
What are the key properties of 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine?
4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine has a molecular weight of 308.29 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)cyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 167054479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).