N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C14H18FNS — CID 146284488

IUPACN-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESC=C(Nc1cc2c(s1)CCCC2)C1CC1(C)F
InChIInChI=1S/C14H18FNS/c1-9(11-8-14(11,2)15)16-13-7-10-5-3-4-6-12(10)17-13/h7,11,16H,1,3-6,8H2,2H3
InChIKeyDWFOAKBJWRSALE-UHFFFAOYSA-N
MW251.37 g/mol
LogP4.30
Rot. Bonds3

About N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 146284488) has the molecular formula C14H18FNS and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound NameN-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID146284488
Molecular FormulaC14H18FNS
Molecular Weight251.37 g/mol
Exact Mass251.11
IUPAC NameN-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESC=C(Nc1cc2c(s1)CCCC2)C1CC1(C)F
InChIInChI=1S/C14H18FNS/c1-9(11-8-14(11,2)15)16-13-7-10-5-3-4-6-12(10)17-13/h7,11,16H,1,3-6,8H2,2H3
InChIKeyDWFOAKBJWRSALE-UHFFFAOYSA-N
XLogP4.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 146284488) is N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is C=C(Nc1cc2c(s1)CCCC2)C1CC1(C)F.
What is the InChIKey of N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is DWFOAKBJWRSALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNS/c1-9(11-8-14(11,2)15)16-13-7-10-5-3-4-6-12(10)17-13/h7,11,16H,1,3-6,8H2,2H3.
What are the key properties of N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 251.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-2-methylcyclopropyl)ethenyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 146284488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).