[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite

C8H10FNO3S — CID 174576617

IUPAC[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite
SMILESNCc1ccc(COS(=O)O)cc1F
InChIInChI=1S/C8H10FNO3S/c9-8-3-6(5-13-14(11)12)1-2-7(8)4-10/h1-3H,4-5,10H2,(H,11,12)
InChIKeyQRXPLIZYWCIASL-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.94
Rot. Bonds4

About [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite

[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite (PubChem CID 174576617) has the molecular formula C8H10FNO3S and a molecular weight of 219.24 g/mol. Its IUPAC name is [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite.

Molecular Properties

Compound Name[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite
PubChem CID174576617
Molecular FormulaC8H10FNO3S
Molecular Weight219.24 g/mol
Exact Mass219.04
IUPAC Name[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite
SMILESNCc1ccc(COS(=O)O)cc1F
InChIInChI=1S/C8H10FNO3S/c9-8-3-6(5-13-14(11)12)1-2-7(8)4-10/h1-3H,4-5,10H2,(H,11,12)
InChIKeyQRXPLIZYWCIASL-UHFFFAOYSA-N
XLogP0.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trifluorophenyl)methyl hydrogen sulfite
CID 174745879
[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]methanamine
CID 82919254
(5-chloro-2-fluorophenyl)methyl hydrogen sulfite
CID 174745761
3-[4-(aminomethyl)-3-fluorophenyl]propan-1-amine;dihydrochloride
CID 22743258
N-[[4-(aminomethyl)-3-fluorophenyl]methyl]formamide
CID 118871355
[2-fluoro-4-(2-methylpropyl)phenyl]methanamine
CID 63887126
1-[4-(aminomethoxymethyl)-2-fluorophenyl]-N-methylmethanamine
CID 145239536
4-[4-(aminomethyl)-3-fluorophenyl]phenol
CID 71100471
1-(aminomethyl)-2-fluoro-4-(sulfinatoamino)benzene
CID 69098891
2,4-bis[4-(aminomethyl)-3-fluorophenyl]-1,5-dichloropenta-1,4-dien-3-one
CID 174470890
4-(aminomethyl)-N-(4-ethylphenyl)-3-fluoro-N-methylaniline
CID 115366816
[3-fluoro-4-(methylsulfonylmethyl)phenyl]methanamine
CID 64696823

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite?
The IUPAC name of [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite (CID 174576617) is [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite.
What is the SMILES notation for [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite?
The canonical SMILES for [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite is NCc1ccc(COS(=O)O)cc1F.
What is the InChIKey of [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite?
The InChIKey is QRXPLIZYWCIASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO3S/c9-8-3-6(5-13-14(11)12)1-2-7(8)4-10/h1-3H,4-5,10H2,(H,11,12).
What are the key properties of [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite?
[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite has a molecular weight of 219.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite is sourced from PubChem (CID 174576617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).