N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine

C13H18ClFN2O — CID 54809567

IUPACN'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
SMILESFc1ccc(NCCNCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c14-12-8-10(3-4-13(12)15)17-6-5-16-9-11-2-1-7-18-11/h3-4,8,11,16-17H,1-2,5-7,9H2
InChIKeyQBCSZPWODQAMTP-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.66
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine

N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine (PubChem CID 54809567) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
PubChem CID54809567
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
SMILESFc1ccc(NCCNCC2CCCO2)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c14-12-8-10(3-4-13(12)15)17-6-5-16-9-11-2-1-7-18-11/h3-4,8,11,16-17H,1-2,5-7,9H2
InChIKeyQBCSZPWODQAMTP-UHFFFAOYSA-N
XLogP2.66
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
N'-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54809610
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870104
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 4724559
2-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 54797397
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
5-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 59354508
N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)propanamide
CID 109016147
4-fluoro-3-methyl-N-[2-(oxolan-2-yl)ethyl]aniline
CID 63181207
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 63195312
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7324570
3-chloro-4-fluoro-N-(oxan-4-ylmethyl)aniline
CID 62384448

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine (CID 54809567) is N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine is Fc1ccc(NCCNCC2CCCO2)cc1Cl.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is QBCSZPWODQAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c14-12-8-10(3-4-13(12)15)17-6-5-16-9-11-2-1-7-18-11/h3-4,8,11,16-17H,1-2,5-7,9H2.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 272.75 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 54809567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).