N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine

C12H16F3NO — CID 123644828

IUPACN,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine
SMILESC=CC(=CC(=C)C1C(C)C1NC)OC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-5-9(17-12(13,14)15)6-7(2)10-8(3)11(10)16-4/h5-6,8,10-11,16H,1-2H2,3-4H3
InChIKeyNFHNKRHMEVSWMW-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.00
Rot. Bonds5

About N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine

N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine (PubChem CID 123644828) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine
PubChem CID123644828
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine
SMILESC=CC(=CC(=C)C1C(C)C1NC)OC(F)(F)F
InChIInChI=1S/C12H16F3NO/c1-5-9(17-12(13,14)15)6-7(2)10-8(3)11(10)16-4/h5-6,8,10-11,16H,1-2H2,3-4H3
InChIKeyNFHNKRHMEVSWMW-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
CID 156864377
1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine
CID 118245174
(5Z)-4-ethyl-7-methoxy-N-methylocta-5,7-dien-2-amine
CID 163989217

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine?
The IUPAC name of N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine (CID 123644828) is N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine.
What is the SMILES notation for N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine?
The canonical SMILES for N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine is C=CC(=CC(=C)C1C(C)C1NC)OC(F)(F)F.
What is the InChIKey of N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine?
The InChIKey is NFHNKRHMEVSWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-5-9(17-12(13,14)15)6-7(2)10-8(3)11(10)16-4/h5-6,8,10-11,16H,1-2H2,3-4H3.
What are the key properties of N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine?
N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine is sourced from PubChem (CID 123644828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).