3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline

C21H25ClFNO — CID 53388036

IUPAC3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline
SMILESCC1(C)CC(CCNc2ccc(F)c(Cl)c2)(c2ccccc2)CCO1
InChIInChI=1S/C21H25ClFNO/c1-20(2)15-21(11-13-25-20,16-6-4-3-5-7-16)10-12-24-17-8-9-19(23)18(22)14-17/h3-9,14,24H,10-13,15H2,1-2H3
InChIKeyQLTRHKVENUFCAP-UHFFFAOYSA-N
MW361.89 g/mol
LogP5.81
Rot. Bonds5

About 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline

3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline (PubChem CID 53388036) has the molecular formula C21H25ClFNO and a molecular weight of 361.89 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline
PubChem CID53388036
Molecular FormulaC21H25ClFNO
Molecular Weight361.89 g/mol
Exact Mass361.16
IUPAC Name3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline
SMILESCC1(C)CC(CCNc2ccc(F)c(Cl)c2)(c2ccccc2)CCO1
InChIInChI=1S/C21H25ClFNO/c1-20(2)15-21(11-13-25-20,16-6-4-3-5-7-16)10-12-24-17-8-9-19(23)18(22)14-17/h3-9,14,24H,10-13,15H2,1-2H3
InChIKeyQLTRHKVENUFCAP-UHFFFAOYSA-N
XLogP5.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.89
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[({2-[2-ethyl-4-(4-fluorophenyl)-2-methyltetrahydro-2H-pyran-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline
CID 3561082
Icmt-IN-7
CID 53388523
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387230
Icmt-IN-39
CID 53387232
Icmt-IN-40
CID 53387388
Icmt-IN-41
CID 53387389
Icmt-IN-42
CID 53387390
Icmt-IN-43
CID 53387391
Icmt-IN-44
CID 53387392
Icmt-IN-45
CID 53387393
Icmt-IN-46
CID 53387394
Icmt-IN-47
CID 53387549

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline (CID 53388036) is 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline is CC1(C)CC(CCNc2ccc(F)c(Cl)c2)(c2ccccc2)CCO1.
What is the InChIKey of 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline?
The InChIKey is QLTRHKVENUFCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO/c1-20(2)15-21(11-13-25-20,16-6-4-3-5-7-16)10-12-24-17-8-9-19(23)18(22)14-17/h3-9,14,24H,10-13,15H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline?
3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline has a molecular weight of 361.89 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-fluoroaniline is sourced from PubChem (CID 53388036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).