N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine

C13H20F3NO — CID 156864377

IUPACN,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCNCC(C)C(C)C1=CC(OC(F)(F)F)=CCC1
InChIInChI=1S/C13H20F3NO/c1-9(8-17-3)10(2)11-5-4-6-12(7-11)18-13(14,15)16/h6-7,9-10,17H,4-5,8H2,1-3H3
InChIKeyIGKRXUTZPKBGNZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.62
Rot. Bonds5

About N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine

N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine (PubChem CID 156864377) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
PubChem CID156864377
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC NameN,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCNCC(C)C(C)C1=CC(OC(F)(F)F)=CCC1
InChIInChI=1S/C13H20F3NO/c1-9(8-17-3)10(2)11-5-4-6-12(7-11)18-13(14,15)16/h6-7,9-10,17H,4-5,8H2,1-3H3
InChIKeyIGKRXUTZPKBGNZ-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,2-dimethyl-3-[4-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]cyclopropan-1-amine
CID 123644828
4-[3-(Difluoromethoxy)-5,6-dimethylcyclohexa-1,3-dien-1-yl]butan-1-amine
CID 134389895
4-(3-Fluoro-2-methoxycyclohexa-1,3-dien-1-yl)piperidine
CID 144378250
N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
CID 156864337
Carbanide;3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium
CID 166108118
carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium
CID 166108122
3-(3,4-difluoro-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144378262
N-methyl-1-[6-methyl-3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]methanamine
CID 147370109
3-(3,4-difluoro-2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;ethane
CID 144378261
3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144986117

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The IUPAC name of N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine (CID 156864377) is N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine.
What is the SMILES notation for N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The canonical SMILES for N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine is CNCC(C)C(C)C1=CC(OC(F)(F)F)=CCC1.
What is the InChIKey of N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The InChIKey is IGKRXUTZPKBGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO/c1-9(8-17-3)10(2)11-5-4-6-12(7-11)18-13(14,15)16/h6-7,9-10,17H,4-5,8H2,1-3H3.
What are the key properties of N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine has a molecular weight of 263.30 g/mol, XLogP of 3.62, 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-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine is sourced from PubChem (CID 156864377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).