N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C16H15ClFNO2 — CID 114841313

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESFc1cc(Cl)ccc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClFNO2/c17-12-3-2-11(14(18)8-12)10-19-13-4-5-15-16(9-13)21-7-1-6-20-15/h2-5,8-9,19H,1,6-7,10H2
InChIKeyYZZZXPWFJKIMSB-UHFFFAOYSA-N
MW307.75 g/mol
LogP4.25
Rot. Bonds3

About N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 114841313) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID114841313
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESFc1cc(Cl)ccc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H15ClFNO2/c17-12-3-2-11(14(18)8-12)10-19-13-4-5-15-16(9-13)21-7-1-6-20-15/h2-5,8-9,19H,1,6-7,10H2
InChIKeyYZZZXPWFJKIMSB-UHFFFAOYSA-N
XLogP4.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.25
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-[(3-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115695848
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115762404
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
CID 61320305
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426557
N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 104854209
N-[(4-chloro-2-fluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 102609742
4-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 114841520
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 114841313) is N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Fc1cc(Cl)ccc1CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is YZZZXPWFJKIMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-12-3-2-11(14(18)8-12)10-19-13-4-5-15-16(9-13)21-7-1-6-20-15/h2-5,8-9,19H,1,6-7,10H2.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 307.75 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 114841313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).