N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline

C16H13ClFNO2 — CID 82764445

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2c(Cl)oc3ccccc23)cc1F
InChIInChI=1S/C16H13ClFNO2/c1-20-15-7-6-10(8-13(15)18)19-9-12-11-4-2-3-5-14(11)21-16(12)17/h2-8,19H,9H2,1H3
InChIKeyUCNLTGOLOJJPLH-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.85
Rot. Bonds4

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline

N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline (PubChem CID 82764445) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline
PubChem CID82764445
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline
SMILESCOc1ccc(NCc2c(Cl)oc3ccccc23)cc1F
InChIInChI=1S/C16H13ClFNO2/c1-20-15-7-6-10(8-13(15)18)19-9-12-11-4-2-3-5-14(11)21-16(12)17/h2-8,19H,9H2,1H3
InChIKeyUCNLTGOLOJJPLH-UHFFFAOYSA-N
XLogP4.85
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-methylaniline
CID 82758767
N-[(2-chloro-1-benzofuran-3-yl)methyl]-6-fluoropyridin-3-amine
CID 103934180
4-[(2-chloro-1-benzofuran-3-yl)methylamino]phenol
CID 82760456
N-[(2-chloro-1-benzofuran-3-yl)methyl]-4-fluoro-2-iodoaniline
CID 82759813
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43666009
3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
CID 60980784
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852
N-[(2-aminophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 66385653
3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43380614
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 106263207
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline (CID 82764445) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline is COc1ccc(NCc2c(Cl)oc3ccccc23)cc1F.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline?
The InChIKey is UCNLTGOLOJJPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c1-20-15-7-6-10(8-13(15)18)19-9-12-11-4-2-3-5-14(11)21-16(12)17/h2-8,19H,9H2,1H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline has a molecular weight of 305.74 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-fluoro-4-methoxyaniline is sourced from PubChem (CID 82764445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).