N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine

C19H30FN — CID 156543753

IUPACN-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine
SMILESC=C(C1=CC=C(CC)C(C)C=C1)N(C)C(CC)C(C)(C)F
InChIInChI=1S/C19H30FN/c1-8-16-12-13-17(11-10-14(16)3)15(4)21(7)18(9-2)19(5,6)20/h10-14,18H,4,8-9H2,1-3,5-7H3
InChIKeyWFYHYVMBXUJCMH-UHFFFAOYSA-N
MW291.45 g/mol
LogP5.43
Rot. Bonds6

About N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine

N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine (PubChem CID 156543753) has the molecular formula C19H30FN and a molecular weight of 291.45 g/mol. Its IUPAC name is N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine.

Molecular Properties

Compound NameN-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine
PubChem CID156543753
Molecular FormulaC19H30FN
Molecular Weight291.45 g/mol
Exact Mass291.24
IUPAC NameN-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine
SMILESC=C(C1=CC=C(CC)C(C)C=C1)N(C)C(CC)C(C)(C)F
InChIInChI=1S/C19H30FN/c1-8-16-12-13-17(11-10-14(16)3)15(4)21(7)18(9-2)19(5,6)20/h10-14,18H,4,8-9H2,1-3,5-7H3
InChIKeyWFYHYVMBXUJCMH-UHFFFAOYSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine?
The IUPAC name of N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine (CID 156543753) is N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine.
What is the SMILES notation for N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine?
The canonical SMILES for N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine is C=C(C1=CC=C(CC)C(C)C=C1)N(C)C(CC)C(C)(C)F.
What is the InChIKey of N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine?
The InChIKey is WFYHYVMBXUJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN/c1-8-16-12-13-17(11-10-14(16)3)15(4)21(7)18(9-2)19(5,6)20/h10-14,18H,4,8-9H2,1-3,5-7H3.
What are the key properties of N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine?
N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine has a molecular weight of 291.45 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)ethenyl]-2-fluoro-N,2-dimethylpentan-3-amine is sourced from PubChem (CID 156543753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).