3-fluoro-4-(3-methoxypropoxymethyl)aniline

C11H16FNO2 — CID 64768894

IUPAC3-fluoro-4-(3-methoxypropoxymethyl)aniline
SMILESCOCCCOCc1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2/c1-14-5-2-6-15-8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyZSGMFGVBNTVQTA-UHFFFAOYSA-N
MW213.25 g/mol
LogP1.96
Rot. Bonds6

About 3-fluoro-4-(3-methoxypropoxymethyl)aniline

3-fluoro-4-(3-methoxypropoxymethyl)aniline (PubChem CID 64768894) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 3-fluoro-4-(3-methoxypropoxymethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(3-methoxypropoxymethyl)aniline
PubChem CID64768894
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name3-fluoro-4-(3-methoxypropoxymethyl)aniline
SMILESCOCCCOCc1ccc(N)cc1F
InChIInChI=1S/C11H16FNO2/c1-14-5-2-6-15-8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyZSGMFGVBNTVQTA-UHFFFAOYSA-N
XLogP1.96
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]methanamine
CID 60919309
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
4-(2-cyclopropylethoxymethyl)-3-fluoroaniline
CID 106199901
2,4-difluoro-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 58214144
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-[(4-bromo-2-fluorophenyl)methoxy]propan-1-amine
CID 62344228
[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103181139
4-(cyclobutyloxymethyl)-3-fluoroaniline
CID 64768897
4-(butan-2-yloxymethyl)-3-fluoroaniline
CID 64768893
4-(hexadecoxymethyl)benzene-1,3-diamine
CID 139899146

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methoxypropoxymethyl)aniline?
The IUPAC name of 3-fluoro-4-(3-methoxypropoxymethyl)aniline (CID 64768894) is 3-fluoro-4-(3-methoxypropoxymethyl)aniline.
What is the SMILES notation for 3-fluoro-4-(3-methoxypropoxymethyl)aniline?
The canonical SMILES for 3-fluoro-4-(3-methoxypropoxymethyl)aniline is COCCCOCc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-(3-methoxypropoxymethyl)aniline?
The InChIKey is ZSGMFGVBNTVQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-14-5-2-6-15-8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 3-fluoro-4-(3-methoxypropoxymethyl)aniline?
3-fluoro-4-(3-methoxypropoxymethyl)aniline has a molecular weight of 213.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methoxypropoxymethyl)aniline is sourced from PubChem (CID 64768894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).