N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine

C14H22F3NO — CID 156864337

IUPACN,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCNCC(C)C(C)C1=CC(C)=C(OC(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO/c1-9-7-12(11(3)10(2)8-18-4)5-6-13(9)19-14(15,16)17/h7,10-11,18H,5-6,8H2,1-4H3
InChIKeyKBIQGWUKVKVCFH-UHFFFAOYSA-N
MW277.33 g/mol
LogP4.01
Rot. Bonds5

About N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine

N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine (PubChem CID 156864337) has the molecular formula C14H22F3NO and a molecular weight of 277.33 g/mol. Its IUPAC name is N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
PubChem CID156864337
Molecular FormulaC14H22F3NO
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC NameN,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCNCC(C)C(C)C1=CC(C)=C(OC(F)(F)F)CC1
InChIInChI=1S/C14H22F3NO/c1-9-7-12(11(3)10(2)8-18-4)5-6-13(9)19-14(15,16)17/h7,10-11,18H,5-6,8H2,1-4H3
InChIKeyKBIQGWUKVKVCFH-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,2-dimethyl-3-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine
CID 156864377
N-methyl-2-[4-(trifluoromethoxy)cyclohex-3-en-1-yl]ethanamine
CID 162603261
(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143300286
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine;molecular hydrogen
CID 143507278
3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 143507279
(3R)-3-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 143300287

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The IUPAC name of N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine (CID 156864337) is N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine.
What is the SMILES notation for N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The canonical SMILES for N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine is CNCC(C)C(C)C1=CC(C)=C(OC(F)(F)F)CC1.
What is the InChIKey of N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The InChIKey is KBIQGWUKVKVCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO/c1-9-7-12(11(3)10(2)8-18-4)5-6-13(9)19-14(15,16)17/h7,10-11,18H,5-6,8H2,1-4H3.
What are the key properties of N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine?
N,2-dimethyl-3-[3-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine has a molecular weight of 277.33 g/mol, XLogP of 4.01, 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-methyl-4-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]butan-1-amine is sourced from PubChem (CID 156864337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).