N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine

C13H22FNO — CID 169112958

IUPACN-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
SMILESCOC1=C(F)CCC([C@@H](C)NCC(C)C)=C1
InChIInChI=1S/C13H22FNO/c1-9(2)8-15-10(3)11-5-6-12(14)13(7-11)16-4/h7,9-10,15H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyIIJSPNFSXCPUNT-SNVBAGLBSA-N
MW227.32 g/mol
LogP3.17
Rot. Bonds5

About N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine

N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine (PubChem CID 169112958) has the molecular formula C13H22FNO and a molecular weight of 227.32 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
PubChem CID169112958
Molecular FormulaC13H22FNO
Molecular Weight227.32 g/mol
Exact Mass227.17
IUPAC NameN-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
SMILESCOC1=C(F)CCC([C@@H](C)NCC(C)C)=C1
InChIInChI=1S/C13H22FNO/c1-9(2)8-15-10(3)11-5-6-12(14)13(7-11)16-4/h7,9-10,15H,5-6,8H2,1-4H3/t10-/m1/s1
InChIKeyIIJSPNFSXCPUNT-SNVBAGLBSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethoxy-5-fluorocyclohexa-1,3-dien-1-yl)-N-methylmethanamine
CID 89276342
N-[(2,6-difluoro-4-methoxycyclohexa-2,4-dien-1-yl)methyl]decan-4-amine
CID 123472113
6-[(2,2-Difluoroethylamino)methyl]-4-methoxycyclohexa-2,4-dien-1-amine
CID 134333967
2-(6-Fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine
CID 134386201
3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine;molecular hydrogen
CID 156749583
Carbanide;5-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]-1,2,3,6-tetrahydropyridine;yttrium
CID 166108129
N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-4-fluorocyclohexa-1,3-dien-1-yl]ethyl]-2-methylpropan-1-amine
CID 169112195
(2R,5E,7E)-7-fluoro-6-methoxy-N,9-dimethyldeca-5,7-dien-2-amine
CID 174194590
3,3-difluoro-2-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienyl]piperidine
CID 156749584
N-(cyclopropylmethyl)-1-[(1R)-4-methoxycyclohexa-2,4-dien-1-yl]prop-2-en-1-amine
CID 89290284
1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine
CID 118245174
6-Methoxy-7-propan-2-yl-1,2,8,8a-tetrahydroquinoline
CID 122544062

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine (CID 169112958) is N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine is COC1=C(F)CCC([C@@H](C)NCC(C)C)=C1.
What is the InChIKey of N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine?
The InChIKey is IIJSPNFSXCPUNT-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22FNO/c1-9(2)8-15-10(3)11-5-6-12(14)13(7-11)16-4/h7,9-10,15H,5-6,8H2,1-4H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine?
N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine has a molecular weight of 227.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 169112958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).