(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine

C14H16F3N3O — CID 97229990

IUPAC(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1ccnn1C)c1ccc(F)cc1OC(F)F
InChIInChI=1S/C14H16F3N3O/c1-9(18-8-11-5-6-19-20(11)2)12-4-3-10(15)7-13(12)21-14(16)17/h3-7,9,14,18H,8H2,1-2H3/t9-/m0/s1
InChIKeyFGYHMKKJADHKHC-VIFPVBQESA-N
MW299.30 g/mol
LogP3.01
Rot. Bonds6

About (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine

(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 97229990) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID97229990
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
SMILESC[C@H](NCc1ccnn1C)c1ccc(F)cc1OC(F)F
InChIInChI=1S/C14H16F3N3O/c1-9(18-8-11-5-6-19-20(11)2)12-4-3-10(15)7-13(12)21-14(16)17/h3-7,9,14,18H,8H2,1-2H3/t9-/m0/s1
InChIKeyFGYHMKKJADHKHC-VIFPVBQESA-N
XLogP3.01
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 97229991
1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 63301995
N-[1-[2-(difluoromethoxy)-4-fluorophenyl]ethyl]propan-1-amine
CID 63064638
1-(2,4-dimethoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43674286
3-fluoro-4-[1-[(2-methylpyrazol-3-yl)methylamino]ethyl]phenol
CID 107715132
1-(3-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43663310
1-(2-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 60927610
(1S)-1-[2-(4-ethylpiperazin-1-yl)-5-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 96563094
2-(difluoromethoxy)-4-fluoro-1-propan-2-ylbenzene
CID 167302491
1-(2,5-dimethoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43722056
1-(4-fluoro-3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 82885094
(1R)-1-[4-fluoro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 102999823

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine (CID 97229990) is (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine is C[C@H](NCc1ccnn1C)c1ccc(F)cc1OC(F)F.
What is the InChIKey of (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is FGYHMKKJADHKHC-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-9(18-8-11-5-6-19-20(11)2)12-4-3-10(15)7-13(12)21-14(16)17/h3-7,9,14,18H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine?
(1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 299.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(difluoromethoxy)-4-fluorophenyl]-N-[(2-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 97229990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).