1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane

C15H22ClFN2 — CID 114349093

IUPAC1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cc(F)ccc1CN1CCCN(CCCl)CC1
InChIInChI=1S/C15H22ClFN2/c1-13-11-15(17)4-3-14(13)12-19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10,12H2,1H3
InChIKeyDUXWOYUVWRQXBP-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.88
Rot. Bonds4

About 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane

1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 114349093) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
PubChem CID114349093
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1cc(F)ccc1CN1CCCN(CCCl)CC1
InChIInChI=1S/C15H22ClFN2/c1-13-11-15(17)4-3-14(13)12-19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10,12H2,1H3
InChIKeyDUXWOYUVWRQXBP-UHFFFAOYSA-N
XLogP2.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63388082
4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
CID 114349079
1-(2-chloroethyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepane
CID 63387530
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
1-[(2-bromophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 55183487
1-(2-chloroethyl)-4-[(3-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 103041322
1-(2-chloroethyl)-4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepane
CID 63387973
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanamine
CID 55218660
[4-fluoro-2-(piperidin-1-ylmethyl)phenyl]methanamine
CID 64768327

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane (CID 114349093) is 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane is Cc1cc(F)ccc1CN1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is DUXWOYUVWRQXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN2/c1-13-11-15(17)4-3-14(13)12-19-7-2-6-18(8-5-16)9-10-19/h3-4,11H,2,5-10,12H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane?
1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 284.81 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 114349093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).