5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine

C9H11F2NO — CID 134365783

IUPAC5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCNC1=CCC=C(OC(F)F)C=C1
InChIInChI=1S/C9H11F2NO/c1-12-7-3-2-4-8(6-5-7)13-9(10)11/h3-6,9,12H,2H2,1H3
InChIKeyNBTOFOVUEWFERV-UHFFFAOYSA-N
MW187.19 g/mol
LogP2.17
Rot. Bonds3

About 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine

5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 134365783) has the molecular formula C9H11F2NO and a molecular weight of 187.19 g/mol. Its IUPAC name is 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID134365783
Molecular FormulaC9H11F2NO
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine
SMILESCNC1=CCC=C(OC(F)F)C=C1
InChIInChI=1S/C9H11F2NO/c1-12-7-3-2-4-8(6-5-7)13-9(10)11/h3-6,9,12H,2H2,1H3
InChIKeyNBTOFOVUEWFERV-UHFFFAOYSA-N
XLogP2.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-methoxy-2-(trifluoromethyl)-1H-pyridine
CID 69225666
2-fluoro-6-methoxy-N-methylcyclohepta-1,4,6-trien-1-amine
CID 134365758
4-(difluoromethoxy)-N-methylcyclohexa-2,4-dien-1-amine
CID 134365782
4-fluoro-3-methoxy-N-methylcyclohepta-1,3,6-trien-1-amine
CID 142969724
(3Z,5E)-N-methyl-5-(trifluoromethoxy)hepta-1,3,5-trien-2-amine
CID 143206141
(3Z)-N-methyl-5-(trifluoromethoxy)hexa-1,3,5-trien-2-amine
CID 143206173
(3E,5E)-4-fluoro-5-methoxy-N-methylhepta-1,3,5-trien-2-amine
CID 143206210
(3Z)-4-(difluoromethoxy)-N-methylhexa-1,3,5-trien-3-amine
CID 143782131
(2E,4Z)-6-methoxy-N-(trifluoromethyl)hepta-2,4-dien-3-amine
CID 155470395
5-(Difluoromethoxy)-6-propan-2-yl-1,2-dihydropyridine
CID 171833064
(4Z,6Z,9Z)-8-(2,2-difluoroethoxy)-N-methylundeca-4,6,9-trien-5-amine
CID 173983026
N-[5-methoxy-6-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]formamide
CID 143007857

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine (CID 134365783) is 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine is CNC1=CCC=C(OC(F)F)C=C1.
What is the InChIKey of 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is NBTOFOVUEWFERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO/c1-12-7-3-2-4-8(6-5-7)13-9(10)11/h3-6,9,12H,2H2,1H3.
What are the key properties of 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine?
5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 187.19 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-N-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 134365783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).