N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine

C16H19F2NOS — CID 79883874

IUPACN-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)c(OCc2ccsc2)c(F)c1
InChIInChI=1S/C16H19F2NOS/c1-11(2)7-19-8-13-5-14(17)16(15(18)6-13)20-9-12-3-4-21-10-12/h3-6,10-11,19H,7-9H2,1-2H3
InChIKeyBTQBJHQNIYUUHP-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.35
Rot. Bonds7

About N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 79883874) has the molecular formula C16H19F2NOS and a molecular weight of 311.40 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID79883874
Molecular FormulaC16H19F2NOS
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC NameN-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(F)c(OCc2ccsc2)c(F)c1
InChIInChI=1S/C16H19F2NOS/c1-11(2)7-19-8-13-5-14(17)16(15(18)6-13)20-9-12-3-4-21-10-12/h3-6,10-11,19H,7-9H2,1-2H3
InChIKeyBTQBJHQNIYUUHP-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850259
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]-2-methylpropan-1-amine
CID 104805341
N-[[3,5-difluoro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 79882208
1-[4-fluoro-2-(thiophen-3-ylmethoxy)phenyl]ethanamine
CID 63066366
2,6-difluoro-N-methyl-N-(2-methylpropyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63552445
N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222
2-[2,6-difluoro-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 79883879
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499791
2-methylsulfanyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 115757742
N-[[3-fluoro-4-(2-fluoroethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107689008
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891772

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 79883874) is N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(F)c(OCc2ccsc2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is BTQBJHQNIYUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NOS/c1-11(2)7-19-8-13-5-14(17)16(15(18)6-13)20-9-12-3-4-21-10-12/h3-6,10-11,19H,7-9H2,1-2H3.
What are the key properties of N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 311.40 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(thiophen-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79883874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).