3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine

C10H14F3NO — CID 147539984

IUPAC3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESNCCCC1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C10H14F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3,5-6,8H,1-2,4,7,14H2
InChIKeyFOSFRDJRFUOUCV-UHFFFAOYSA-N
MW221.22 g/mol
LogP2.72
Rot. Bonds4

About 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine

3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine (PubChem CID 147539984) has the molecular formula C10H14F3NO and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
PubChem CID147539984
Molecular FormulaC10H14F3NO
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC Name3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESNCCCC1C=CC(OC(F)(F)F)=CC1
InChIInChI=1S/C10H14F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3,5-6,8H,1-2,4,7,14H2
InChIKeyFOSFRDJRFUOUCV-UHFFFAOYSA-N
XLogP2.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,2,2-Trifluoroethoxy)cyclohexa-2,4-dien-1-yl]ethanamine
CID 69087884
[4-(Trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 91017819
[5-Methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 124095544
[(1R)-5-methyl-4-(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 124095789
[(1R)-4-[difluoro(iodo)methoxy]-5-fluorocyclohexa-2,4-dien-1-yl]methanamine
CID 124095840
4-[3-(Difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine
CID 134389895
[4-Methoxy-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methanamine
CID 144367367
[2-(Trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 162549966
[5-Fluoro-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 162566363
[5-Methyl-4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]methanamine
CID 162566366
1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine
CID 118245185
2-(4-Methoxycyclohepta-2,4-dien-1-yl)ethanamine
CID 174313365

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine (CID 147539984) is 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine is NCCCC1C=CC(OC(F)(F)F)=CC1.
What is the InChIKey of 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The InChIKey is FOSFRDJRFUOUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO/c11-10(12,13)15-9-5-3-8(4-6-9)2-1-7-14/h3,5-6,8H,1-2,4,7,14H2.
What are the key properties of 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine has a molecular weight of 221.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine is sourced from PubChem (CID 147539984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).