1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine

C14H18Cl2FNO — CID 107867075

IUPAC1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H18Cl2FNO/c1-2-14(8-15,9-16)18-7-12-6-10-5-11(17)3-4-13(10)19-12/h3-5,12,18H,2,6-9H2,1H3
InChIKeyIHTFWVFVDJQUIW-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.35
Rot. Bonds6

About 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine

1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine (PubChem CID 107867075) has the molecular formula C14H18Cl2FNO and a molecular weight of 306.21 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
PubChem CID107867075
Molecular FormulaC14H18Cl2FNO
Molecular Weight306.21 g/mol
Exact Mass305.07
IUPAC Name1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCC1Cc2cc(F)ccc2O1
InChIInChI=1S/C14H18Cl2FNO/c1-2-14(8-15,9-16)18-7-12-6-10-5-11(17)3-4-13(10)19-12/h3-5,12,18H,2,6-9H2,1H3
InChIKeyIHTFWVFVDJQUIW-UHFFFAOYSA-N
XLogP3.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 107867024
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,4,4-trimethylpentan-2-amine
CID 66363911
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 66363891
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-methoxy-2-methylpropan-2-amine
CID 113470358
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylpentan-3-amine
CID 66365713
1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine
CID 106353817
2-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82938249
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359131
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]cycloheptanamine
CID 66365463
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,3-dimethylbutan-1-amine
CID 66363725
N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-methylbutan-1-amine
CID 66363121

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine (CID 107867075) is 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine is CCC(CCl)(CCl)NCC1Cc2cc(F)ccc2O1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The InChIKey is IHTFWVFVDJQUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO/c1-2-14(8-15,9-16)18-7-12-6-10-5-11(17)3-4-13(10)19-12/h3-5,12,18H,2,6-9H2,1H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine has a molecular weight of 306.21 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 107867075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).