N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline

C15H13F4NO — CID 97306802

IUPACN-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline
SMILESCOC[C@@H](Nc1cc(F)cc(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F4NO/c1-21-8-15(9-2-3-13(18)14(19)4-9)20-12-6-10(16)5-11(17)7-12/h2-7,15,20H,8H2,1H3/t15-/m1/s1
InChIKeyCRRDAJUMDTYFBN-OAHLLOKOSA-N
MW299.27 g/mol
LogP4.04
Rot. Bonds5

About N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline

N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline (PubChem CID 97306802) has the molecular formula C15H13F4NO and a molecular weight of 299.27 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline
PubChem CID97306802
Molecular FormulaC15H13F4NO
Molecular Weight299.27 g/mol
Exact Mass299.09
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline
SMILESCOC[C@@H](Nc1cc(F)cc(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F4NO/c1-21-8-15(9-2-3-13(18)14(19)4-9)20-12-6-10(16)5-11(17)7-12/h2-7,15,20H,8H2,1H3/t15-/m1/s1
InChIKeyCRRDAJUMDTYFBN-OAHLLOKOSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(3,4-difluorophenyl)-2-methoxyethyl]hydrazine
CID 105197185
N-(3-chloro-5-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)ethane-1,2-diamine
CID 107364475
(2R)-2-amino-N-[1-(3,4-difluorophenyl)-2-methoxyethyl]propanamide
CID 120874042
1-(3,4-difluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 62802846
3-bromo-4-fluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464654
1-(3,4-difluorophenyl)-2-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]ethanamine
CID 84598321
2-(3-fluoro-5-methylanilino)-2-(4-fluoro-3-methylphenyl)ethanol
CID 79050588
1-(azepan-1-yl)-2-[[1-(3,4-difluorophenyl)-2-methoxyethyl]amino]ethanone
CID 75471820
N-[1-(4-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43106541
1-(3,4-difluorophenyl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105145538
(1R)-1-(3,4-difluorophenyl)-2-methoxy-N-[[(2S)-oxan-2-yl]methyl]ethanamine
CID 97333998
3-[[1-(3,4-difluorophenyl)-2-methoxyethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122008969

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline (CID 97306802) is N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline is COC[C@@H](Nc1cc(F)cc(F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline?
The InChIKey is CRRDAJUMDTYFBN-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13F4NO/c1-21-8-15(9-2-3-13(18)14(19)4-9)20-12-6-10(16)5-11(17)7-12/h2-7,15,20H,8H2,1H3/t15-/m1/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline?
N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline has a molecular weight of 299.27 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)-2-methoxyethyl]-3,5-difluoroaniline is sourced from PubChem (CID 97306802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).